Our research is featured in these peer-reviewed journals.
110.MT Sharif, MO Farque, MH Rahaman, MA Hossen…et al Bicyclic temporin L peptide inhibitors targeting the SARS-CoV-2 main protease: design, synthesis, in vitro inhibition efficiency and molecular dynamics insights |RSC Medicinal Chemistry|2025
https://doi.org/10.1039/D5MD00528K
109.O Olawuyi, MR Hasan, T Kruczyński, A Hannan… et al A Comparative Study on Mechanochemically and Thermally Prepared Deep Eutectic Solvents |ACS omega| 2025
https://pubs.acs.org/doi/full/10.1021/acsomega.5c01788
108.J Stewart, J Shawon, MA Ali, B Williams…et al Antiviral peptides inhibiting the main protease of SARS-CoV-2 investigated by computational screening and in vitro protease assay | Journal of Peptide Science|2024
https://onlinelibrary.wiley.com/doi/abs/10.1002/psc.3553
107.MJ Islam, MS Alom, MS Hossain, MA Ali, S Akter… et al Unraveling the impact of ORF3a Q57H mutation on SARS-CoV-2: insights from molecular dynamics |Journal of Biomolecular Structure and Dynamics|2024
https://www.tandfonline.com/doi/abs/10.1080/07391102.2023.2252908
106.S Biswas, MR Hossen, S Akter, MA Ali, MA Halim… et al Structural dynamics and functional analysis of Saprolegnia parasitica chitin synthases 5 in a phospholipid bilayer |Journal of Biomolecular Structure and Dynamics|2024
https://www.tandfonline.com/doi/abs/10.1080/07391102.2023.2193993
105.O Olawuyi, MBB Rafiq, S Ahmed, A Bhattarai… et al Investigating the Impact of Water on a Menthol-Based Deep Eutectic Solvent: A Combined Experimental and Molecular Dynamics Study |Industrial & Engineering Chemistry Research|2024
https://pubs.acs.org/doi/10.1021/acs.iecr.4c02346
104.MJ Uddin, M Ghasemi, CB White, A Bhattarai, H Akhter… et al Physicochemical and structural investigation of l-threonine/glycerol-based deep eutectic solvents using experimental and molecular modelling approaches |New Journal of Chemistry|2024
https://pubs.rsc.org/en/content/articlelanding/2024/nj/d4nj02664k
103.T Hasan, MJ Uddin, FM Efaz, JM Khan, S Rana…et al Experimental and molecular dynamics studies of the effect of electrolytes on the interaction and energetics of the mixture of triton X-100 + metformin hydrochloride |Journal of Molecular Liquids| 2024
102.S Islam, MR Parves, MJ Islam, MA Ali, FM Efaz…et al Structural and functional effects of the L84S mutant in the SARS-COV-2 ORF8 dimer based on microsecond molecular dynamics study| Journal of Biomolecular Structure and Dynamics| 2024
https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2228919
101.MS Hossain, MS Alom, MS Kader, MA Hossain…et al Structure-Guided Antiviral Peptides Identification Targeting the HIV-1 Integrase| ACS Physical Chemistry Au, 2024
https://pubs.acs.org/doi/10.1021/acsphyschemau.4c00006
100. Hossen, M.R., Biswas, S., Ali, M.A. et al. In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways. J Mol Model 29, 35 (2023). DOI: https://doi.org/10.1007/s00894-022-05422-2
99. Jahirul Islam, M., Nawal Islam, N., Siddik Alom, M., Kabir, M., & Halim, M.A. (2022). A review on structural, non-structural, and accessory proteins of SARS-CoV-2: Highlighting drug target sites. Immunobiology, 228, 152302 – 15 2302.
98. Uddin, M. J., Akhter, H., Chowdhury, U., Mawah, J., Karim, S. T., Jomel, M., … & Halim, M. A. (2022). Large scale peptide screening against main protease of SARS CoV 2. Journal of Computational Chemistry.
97. Raha, F. K., Hasan, J., Ali, A., Fakayode, S. O., & Halim, M. A. (2022). Exploring the molecular level interaction of Xenoestrogen phthalate plasticisers with oestrogen receptor alpha (ERα) Y537S mutant. Molecular Simulation, 48(17), 1513-1526.
96. Mahdi, I., Yeasmin, H., Hossain, I., Badhan, R. M., Ali, M., Kaium, M., … & Halim, M. A. (2022). Potential antiviral peptides against the nucleoprotein of SARS-CoV-2. Chemical Papers, 1-11.
95. Zohora, F. T., Ahmed, S., Rahman, K. M., Halim, M., Anwar, M. R., Sohrab, M. H., … & Ahsan, M. (2022). Isolation and In silico prediction of potential drug-like compounds with a new dimeric prenylated quinolone alkaloid from Zanthoxylum rhetsa (Roxb.) root extracts targeted against SARS-CoV-2 (Mpro). Molecules. 27(23):8191
94. Ahmed, S., Mahtarin, R., Islam, M. S., Das, S., Al Mamun, A., Ahmed, S. S., & Ali, M. A. (2022). Remdesivir analogs against SARS-CoV-2 RNA-dependent RNA polymerase. Journal of Biomolecular Structure and Dynamics, 40(21), 11111-11124.
93. Parihar, A., Ahmed, S. S., Sharma, P., Choudhary, N. K., Akter, F., Ali, M. A., … & Khan, R. (2022). Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2. Molecular Simulation, 1-13.
92. Parihar, A., Sonia, Z. F., Akter, F., Ali, M. A., Hakim, F. T., & Hossain, M. S. (2022). Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19. Computers in biology and medicine, 145, 105468.
91. Khan, M. A., Bin Islam, S., Rakib, M. U., Alam, D., Hossen, M., Tania, M., & Asad, A. (2022). Major Drugs Used in COVID-19 Treatment: Molecular Mechanisms, Validation and Current Progress in Trials. Coronaviruses, 3(2), 10-22.
90. Zheng, M., Mei, Z., Junaid, M., Tania, M., Fu, J., Chen, H. C., & Khan, M. A. (2022). Synergistic Role of Thymoquinone on Anticancer Activity of 5-Fluorouracil in Triple Negative Breast Cancer Cells. Anti-cancer agents in medicinal chemistry, 22(6), 1111–1118. DOI: https://doi.org/10.2174/1871520621666210624111613
89. Afroz, R., Tanvir, E. M., Tania, M., Fu, J., Kamal, M. A., & Khan, M. A. (2022). LPS/TLR4 Pathways in Breast Cancer: Insights into Cell Signalling. Current medicinal chemistry, 29(13), 2274–2289. DOI: https://doi.org/10.2174/0929867328666210811145043
87. Aggarwal, V., Tuli, H. S., Tania, M., Srivastava, S., Ritzer, E. E., Pandey, A., Aggarwal, D., Barwal, T. S., Jain, A., Kaur, G., Sak, K., Varol, M., & Bishayee, A. (2022). Molecular mechanisms of action of epigallocatechin gallate in cancer: Recent trends and advancement. Seminars in cancer biology, 80, 256–275. DOI: https://doi.org/10.1016/j.semcancer.2020.05.011
86. Khan, M. A., Zheng, M., Fu, J., Tania, M., Li, J., & Fu, J. (2022). Thymoquinone upregulates IL17RD in controlling the growth and metastasis of triple negative breast cancer cells in vitro. BMC cancer, 22(1), 707. DOI: https://doi.org/10.1186/s12885-022-09782-z
85. Khan, M. A., & Tania, M. (2022). Cordycepin and kinase inhibition in cancer. Drug discovery today, 28(3), 103481. Advance online publication. DOI: https://doi.org/10.1016/j.drudis.2022.103481
84. Rahman, M. M., Saha, T., Islam, K. J., Suman, R. H., Biswas, S., Rahat, E. U., … & Halim, M. A. (2021). Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment. Journal of Biomolecular Structure and Dynamics, 39(16), 6231-6241.
83. Uddin, M. J.; Faraone, M.; Haque, M. A.; Rahman, M. M.; Halim, M. A.; Sönnichsen, F. D.; Çiçek, S. S.; Milella, L.; Zidorn, C.; Insights into the leaves of Ceriscoides campanulata: Natural proanthocyanidins alleviate diabetes, inflammation, and esophageal squamous cell cancer via in vitro and in silico models, Fitoterapia, 2022, in press.
82. Rahamn, M. S.; Kyeremateng, J.; Saha, M.; Asare. S.; Uddin, N.; Halim, M. A.; Rynie, D. E. Evaluation of the experimental and computed properties of choline chloride-water formulated deep eutectic solvents, J. Mol. Liq. 2022, 350, 118520.
81. Molecular dynamics investigation of ivermectin bound to importin alpha/beta heterodimer, Molecular Simulation, 2021, DOI: 10.1080/08927022.2021.2015066
80. Ariful Haque, M.; Khalid Bin Islam, M.; Mahbub, S.; Masood Khan, J.; Hossian, J.; Anamul Hoque, M.; Halim, M. A.; Majibur Rahman, M.; Ahmad, A.; Ahmed, M. Z. Impact of Ethanol and NaCl on the Acid Yellow Dye Mediated Self-Aggregation of Sodium Dodecyl Sulfate: A Combined Investigation by Conductivity and Molecular Dynamics Simulation. J. Mol. Liq. 2022, 345, 117819. https://doi.org/https://doi.org/10.1016/j.molliq.2021.117819.
79. Omor Faruk Patwary, M.; Mahbubur Rahman, M.; Khalid Bin Islam, M.; Ackas Ali, M.; Halim, M. A.; Ahmed, F. Probing the Non-Bonding Interaction of Small Molecules with Graphene Oxide Using DFT Based Vibrational Circular Dichroism. Comput. Theor. Chem. 2022, 1207, 113503.
78. Efaz, F. Md.; Islam, S.; Talukder, S. A.; Akter, S.; Tashrif, Md. Z.; Ali, Md. A.; Sufian, Md. A.; Parves, Md. R.; Islam, Md. J.; Halim, M. A. Repurposing Fusion Inhibitor Peptide against SARS-CoV-2. Journal of Computational Chemistry 2021, n/a (n/a). https://doi.org/https://doi.org/10.1002/jcc.26758
77. Khan, A. T.; Chowdhury, G. M.; Hafsah, J.; Maruf, M.; Raihan, M. R. H.; Chowdhury, M. T.; Nawal, N.; Tasnim, N.; Saha, P.; Roy, P.; Tabassum, R.; Rodrigues, S. P.; Hasan, W.; Samanta, Z. T.; Kamal, S.; Nazir, M. S.; Ali, M. A.; Halim, M. A. A Student Led Computational Screening of Peptide Inhibitors against Main Protease of SARS-CoV-2. Biochemistry and Molecular Biology Education 2021, n/a (n/a). https://doi.org/https://doi.org/10.1002/bmb.21580.
76. Mamun, A. al; Akter, F.; Khan, M.; Ahmed, S. S.; Uddin, Md. G.; Tasfia, N. T.; Efaz, F. Md.; Ali, M. A.; Sultana, M. U. C.; Halim, M. A. Identification of Potent Inhibitors against Transmembrane Serine Protease 2 for Developing Therapeutics against SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 2021, 1–13. https://doi.org/10.1080/07391102.2021.1980109.
75. Shahinozzaman, M.; Ahmed, S.; Emran, R.; Tawata, S. Molecular modelling approaches predicted 1,2,3-triazolyl ester of ketorolac (15K) to be a novel allosteric modulator of the oncogenic kinase PAK1. Scientific Reports, 2021, 11, 17471. https://doi.org/10.1038/s41598-021-96817-3
74. Hossain Sakib, M. M.; Nishat, A. A.; Islam, M. T.; Raihan Uddin, M. A.; Iqbal, M. S.; Bin Hossen, F. F.; Ahmed, M. I.; Bashir, M. S.; Hossain, T.; Tohura, U. S.; Saif, S. I.; Jui, N. R.; Alam, M.; Islam, M. A.; Hasan, M. M.; Sufian, M. A.; Ali, M. A.; Islam, R.; Hossain, M. A.; Halim, M. A. Computational Screening of 645 Antiviral Peptides Against the Receptor-Binding Domain of the Spike Protein in SARS-CoV-2. Computers in Biology and Medicine 2021, 136, 104759. https://doi.org/10.1016/j.compbiomed.2021.104759.
73. Rain, M. I.; Iqbal, H.; Saha, M.; Ali, M. A.; Chohan, H. K.; Rahman, M. S.; Halim, M. A. A Comprehensive Computational and Principal Component Analysis on Various Choline Chloride-Based Deep Eutectic Solvents to Reveal Their Structural and Spectroscopic Properties. Journal of Chemical Physics 2021, 155 (4), 44308. https://doi.org/10.1063/5.0052569. Publisher: American Institute of Physics (AIP), USA.
72. Akter, S.; Hossain, S.; Ali, M.A.; Hosen, M.I.; Shekhar, H.U. Comprehensive Characterization of the Coding and Non-Coding Single Nucleotide Polymorphisms in the Tumor Protein p63 (TP63) Gene Using In Silico Tools. Biomolecules 2021, 11, 1733. https://doi.org/10.3390/biom11111733
71. Afroz, R.; Tanvir, E. M.; Tania, M.; Fu, J.; Khan, M. A. K. and M. A. LPS/TLR4 Pathways in Breast Cancer: Insights into Cell Signalling. Current Medicinal Chemistry. 2021, p1. https://doi.org/http://dx.doi.org/10.2174/0929867328666210811145043.
70. Ahmed, S.; Mahtarin, R.; Islam, M. S.; Das, S.; Al Mamun, A.; Ahmed, S. S.; Ali, M. A. Remdesivir Analogs against SARS-CoV-2 RNA-Dependent RNA Polymerase . J. Biomol. Struct. Dyn. 2021, 1–14. https://doi.org/10.1080/07391102.2021.1955743.
69. Tania, M.; Asad, A.; Li, T., Islam, M,S.; Bin, I. S.; Hossen, M.M.; Bhuiyan, M. R.; Khan, M. A. Thymoquinone against infectious diseases: perspectives in recent pandemics and future therapeutics. Iranian Journal of Basic Medical Sciences. 2021, In Press, https://ijbms.mums.ac.
68. Ali, M. A.; Rahman, M. S.; Roy, R.; Gambill, P.; Raynie, D. E.; Halim, M. A. Structure Elucidation of Menthol-Based Deep Eutectic Solvent Using Experimental and Computational Techniques. J. Phys. Chem. A 2021, 125 (12), 2402–2412. https://doi.org/10.1021/acs.jpca.0c10735.
67. Zheng, M.; Mei, Z.; Junaid, M.; Tania, M.; Fu, J.; Chen, H.; Khan, M. A. Synergistic role of thymoquinone on anticancer activity of 5-fluorouracil in triple negative breast cancer cells. Anti-Cancer Agents in Medicinal Chemistry. 2021, In Press, https://www.eurekaselect.com/node/194240/article
66. Rahman, M. M.; Biswas, S.; Islam, K. J.; Paul, A. S.; Mahato, S. K.; Ali, M. A.; Halim, M. A. Antiviral Phytochemicals as Potent Inhibitors against NS3 Protease of Dengue Virus. Comput. Biol. Med. 2021, 134, 104492. https://www.sciencedirect.com/science/article/abs/pii/S0010482521002869.
65. Mahmud, S.; Islam, M. J.; Parves, M. R.; Khan, M. A.; Tabussum, L.; Ahmed, S.; Ali, M. A.; Fakayode, S. O.; Halim, M. A. Designing Potent Inhibitors against the Multidrug Resistance P-Glycoprotein. Biomol. Struct. Dyn. 2021, 1–13. https://doi.org/10.1080/07391102.2021.1930159.
64. Ali, M. Y.; Akter, Z.; Mei, Z.; Zheng, M.; Tania, M.; Khan, M. A. Thymoquinone in Autoimmune Diseases: Therapeutic Potential and Molecular Mechanisms. Biomed. Pharmacother. 2021, 134, 111157. https://doi.org/https://doi.org/10.1016/j.biopha.2020.111157.
63. Shawon, J.; Khan, A. M.; Shahriar, I.; Halim, M. A. Improving the Binding Affinity and Interaction of 5-Pentyl-2-Phenoxyphenol against Mycobacterium Enoyl ACP Reductase by Computational Approach. Informatics Med. Unlocked 2021, 23, 100528. https://doi.org/10.1016/j.imu.2021.100528.
62. Junaid, M.; Akter, Y.; Afrose, S. S.; Tania, M. and Khan, M. A. Biological Role of AKT and Regulation of AKT Signaling Pathway by Thymoquinone: Perspectives in Cancer Therapeutics. Mini-Reviews in Medicinal Chemistry. 2021, pp 288–301. https://doi.org/http://dx.doi.org/10.2174/1389557520666201005143818.
61. Khan, M. T.; Islam, M. J.; Parihar, A.; Islam, R.; Jerin, T. J.; Dhote, R.; Ali, M. A.; Laura, F. K.; Halim, M. A. Immunoinformatics and Molecular Modeling Approach to Design Universal Multi-Epitope Vaccine for SARS-CoV-2. Informatics Med. Unlocked 2021, 100578. https://doi.org/https://doi.org/10.1016/j.imu.2021.100578.
60. Zhou, J.; Chen, S.; Khan, M. A.; Xiao, T.; Tania, M.; Khan, M. S. S.; Fu, J. Epigenetics in Triple-Negative Breast Cancer. In Triple-Negative Breast Cancer; WORLD SCIENTIFIC, 2020; pp 71–105. https://doi.org/doi:10.1142/9789813277762_0004.
59. Structure and dynamics of membrane protein in SARS-CoV-2. Journal of Biomolecular Structure and Dynamics, 2020, DOI: 10.1080/07391102.2020.1861983
58. Chowdhury, S. M.; Talukder, S. A.; Khan, A. M.; Afrin, N.; Ali, M. A.; Islam, R.; Parves, R.; Mamun, A. A.; Sufian, M. A.; Hossain, M. N.; Hossain, M. A.; Halim, M. A. Antiviral Peptides as Promising Therapeutics against SARS-CoV-2. The Journal of Physical Chemistry B, 2020, 124, 9785–9792. DOI: 10.1021/acs.jpcb.0c05621, https://pubs.acs.org/doi/10.1021/acs.jpcb.0c05621
57. Rahim, M. A.; Mahbub, S.; Ahsan, S. M. A.; Manawwer, A.; Saha, M.; Shahriar, I.; Rana, S.; Halim, M. A.; Hoque, M. A.; Kumar, D.; Khan, J. M.; ‘Conductivity, cloud point and molecular dynamics investigations of the interaction of surfactants with ciprofloxacin hydrochloride drug: Effect of electrolytes’ Journal of Molecular Liquids, In Press, https://doi.org/10.1016/j.molliq.2020.114683
56. Paul, A. S.; Islam, R.; Parves, R.; Mamun, A. Al; Shahriar, I.; Hossain, M. I.; Hossain, M. N.; Ali, M. A.; Halim, M. A.* ‘Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2.’ Journal of Biomolecular Structure & Dynamics 2020, 1-20. https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1831610 Publisher: Taylor and Francis, UK
55. Ahmed, S.; Mahtarin, R.; Ahmed, S. S.; Akter, S.; Islam, M. S.; Mamun, A. Al; Islam, R.; Hossain, M. N.; Ali, M. A.; Sultana, M. U. C.; Parves, M. D. R.; Ullah, M. O.; Halim, M. A. Investigating the Binding Affinity, Interaction, and Structure-Activity-Relationship of 76 Prescription Antiviral Drugs Targeting RdRp and Mpro of SARS-CoV-2. J. Biomol. Struct. Dyn. 2020, 1–16. https://doi.org/10.1080/07391102.2020.1796804. Publisher: Taylor and Francis, UK
54. Saha, M.; Rahman, M. S; Hossain, M. N.; Raynie, D. E.; Halim, M. A.; ‘Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent’ 2020, 124, 4690–4699. The Journal of Physical Chemistry A, DOI: 10.1021/acs.jpca.0c00851 Publisher: American Chemical Society, USA
53. Zahan, R.; Ahmed, S.; Sharmin, T.; Halim, M. A.; Rahi, M. S.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Naz, T.; Islam, M. A.-A.-A.-A.; Reza, M. A. Synthesis of Bis[Benzyl-N′-Hydrazinecarbodithioato-Κ2 N′,S]Nickel(II) Complex as a Novel Lead Molecule for Cancer Treatment. Appl. Organomet. Chem. 2020, in press, e6036. https://doi.org/10.1002/aoc.6036. Publisher: John Wiley & Sons Ltd
52. Afrose, S. S.; Junaid, M.; Akter, Y.; Tania, M.; Zheng, M.; Khan, M. A. Targeting Kinases with Thymoquinone: A Molecular Approach to Cancer Therapeutics. Drug Discov. Today 2020. https://doi.org/https://doi.org/10.1016/j.drudis.2020.07.019. Publisher: Elsevier, Netherlands
51. Rahman, M. M.; Saha, T.; Islam, K. J.; Suman, R. H.; Biswas, S.; Rahat, E. U.; Hossen, M. R.; Islam, R.; Hossain, M. N.; Mamun, A. Al; Khan, M.; Ali, M. A.; Halim, M. A. Virtual Screening, Molecular Dynamics and Structure–Activity Relationship Studies to Identify Potent Approved Drugs for Covid-19 Treatment. J. Biomol. Struct. Dyn. 2020, 1–11. https://doi.org/10.1080/07391102.2020.1794974. Publisher: Taylor and Francis, UK
50. Junaid, M.; Akter, Y.; Afrose, S. S.; Tania, M.; Khan, M. A. ‘Biological role of AKT, and regulation of AKT signaling pathway by thymoquinone: perspectives in cancer therapeutics’ Mini-Reviews in Medicinal Chemistry, 2020, DOI: 10.2174/1389557520666201005143818 Publisher: Bentham Science, UAE
49. Aggarwal, V.; Tuli, H. S.; Tania, M.; Srivastava, S.; Ritzer, E. E.; Pandey, A.; Aggarwal, D.; Barwal, T. S.; Jain, A.; Kaur, G.; Sak, K.; Varol, M.; Bishayee, A. Molecular Mechanisms of Action of Epigallocatechin Gallate in Cancer: Recent Trends and Advancement. Semin. Cancer Biol. 2020. In press, https://doi.org/10.1016/j.semcancer.2020.05.011. Publisher: Elsevier, Netherlands
48. Ara, G.; Rahman, A.; Halim, M. A.; Islam, M. M.; Mollah, Y, A.; Rahman, M. M.; Susan, M. A. B. H. ‘One-pot synthesis of aprotic ionic liquid through solvent-free alkylation of an organic superbase,’ Materials Today: Proceedings, 2020, In press, https://doi.org/10.1016/j.matpr.2020.04.704. Publisher: Elsevier, Netherlands
47. Islam, R.; Parves, R.; Paul, A. S.; Uddin, N.; Rahman, M. S.; Mamun, A. Al; Hossain, M. N.; Ali, M. A.; Halim, M. A.* ‘A Molecular Modeling Approach to Identify Effective Antiviral Phytochemicals against the Main Protease of SARS-CoV-2.’ Journal of Biomolecular Structure & Dynamics 2020, 1–20. https://doi.org/10.1080/07391102.2020.1761883. Publisher: Taylor and Francis, UK
46. Junaid, M.; Akter, Y.; Afrose, S. S.; Tania, M.; Khan, M. A. Apoptotic Cell Death: Important Cellular Process as Chemotherapeutic Target BT – Drug Targets in Cellular Processes of Cancer: From Nonclinical to Preclinical Models; Tuli, H. S., Ed.; Springer Singapore: Singapore, 2020; pp 65–88. https://doi.org/10.1007/978-981-15-7586-0_4.
45. Amin, M. R.; Alissa, S. A.; Saha, M.; Hossian, J.; Shahriar, I.; Halim, M. A.; Hoque, M. A.; Alothman, Z. A.; Wabaidur, S. M.; Kabir, S. E. ‘Investigation of the Impacts of Temperature and Electrolyte on the Interaction of Cationic Surfactant with Promethazine Hydrochloride: Combined Conductivity and Molecular Dynamics Studies.’ J. Mol. Liq. 2020, 113246. https://doi.org/10.1016/j.molliq.2020.113246. Publisher: Elsevier, Netherlands
44. Aktar, S.; Saha, M.; Mahbub, S.; Halim, M. A.; Rub, M. A.; Hoque, M. A.; Islam, D. M. S.; Kumar, D.; Alghamdi, Y. G.; Asiri, A. M. ‘Influence of Polyethylene Glycol on the Aggregation/Clouding Phenomena of Cationic and Non-Ionic Surfactants in Attendance of Electrolytes (NaCl & Na2SO4): An Experimental and Theoretical Analysis.’ J. Mol. Liq. 2020, 306, 112880. https://doi.org/10.1016/j.molliq.2020.112880. Publisher: Elsevier, Netherlands
43. (2020) Virtual Screening, Molecular Dynamics, Density Functional Theory and Quantitative Structure Activity Relationship Studies to Design Peroxisome Proliferator-Activated Receptor-γ Agonists as Anti-diabetic Drugs, Journal of Biomolecular Structure and Dynamics, 2020, DOI:10.1080/07391102.2020.1714482 Publisher: Taylor and Francis, UK
42. Nasreen, W.; Sarker, S.;Sufian, M. A.; Opo, F. A. D. M; Shahriar, M.; Akhter, R.; Halim, M. A.A possible alternative therapy for type 2 diabetes using Myristica fragrans Houtt in combination with glimepiride: in vivo evaluation and in silico support, Zeitschrift für Naturforschung C 2020, 75, 103-112. Publisher: De Gruyter, Germany
41. Islam, J.; Khan, A. M.; Parves, R.; Hossain, M. N.; Halim, M. A. “Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking and Molecular Dynamics Simulation” Scientific Report, 2019, 9, 16426. DOI: 10.1038/s41598-019-52308-0. Publisher: Nature Publishing Group, UK.
40. Mahbub, S.; Molla, M. R.; Saha, M.; Shahriar, I.; Hoque, M. A.; Halim, M. A.; Rub, M. A.; Khan, M. A.; Azum, N. Conductometric and Molecular Dynamics Studies of the Aggregation Behavior of Sodium Dodecyl Sulfate (SDS) and Cetyltrimethylammonium Bromide (CTAB) in Aqueous and Electrolytes Solution. J. Mol. Liq. 2019, 283, 263–275. https://doi.org/https://doi.org/10.1016/j.molliq.2019.03.045. Publisher: Elsevier, Netherlands
39. Shahinozzaman, M.; Ishii, T.; Ahmed, S.; Halim, M. A.; Tawata, S. A Computational Approach to Explore and Identify Potential Herbal Inhibitors for the P21-Activated Kinase 1 (PAK1). J. Biomol. Struct. Dyn. 2019, https://doi.org/10.1080/07391102.2019.1659855. Publisher: Taylor and Francis, UK
38. Khan, M. A.; Tania, M.; Fu, J.; Epigenetic role of thymoquinone: impact on cellular mechanism and cancer therapeutics, Drug Discovery Today, 2019, 24, 2315-2322. Publisher: Elsevier, Netherlands
37. Islam, J.; Parves, M. R.; Mahmud, S.; Tithi, F. A.; Reza, M. A.; ‘Assessment of structurally and functionally high-risk nsSNPs impacts on human bone morphogenetic protein receptor type IA (BMPR1A) by computational approach, Computational Biology and Chemistry, 2019, 80, 31-45. Publisher: Elsevier, Netherlands
36. Mahbub, S.; Shahriar, I.; Iqfath, M.; Hoque, M. A.; Halim, M. A.; Khan, M. A.; Rub, M. A.; Asiri, A. M. Influence of Alcohols/Electrolytes on the Interaction of Reactive Red Dye with Surfactant and Removal of Dye from Solutions. J. Environ. Chem. Eng. 2019, 7 (5), 103364. https://doi.org/https://doi.org/10.1016/j.jece.2019.103364. Publisher: Elsevier, Netherlands
35. Shahinozzaman, M.; Ishii, T.; Halim, M. A.; Hossain, M. A.; Islam, M. T.; Tawata, S. Cytotoxic and Anti-Inflammatory Resorcinol and Alkylbenzoquinone Derivatives from the Leaves of Ardisia Sieboldii. Zeitschrift für Naturforschung C. 2019, pp 303–311. https://doi.org/10.1515/znc-2019-0114. Publisher: De Gruyter, Germany
34. Akter, Z.; Ahmed, F. R.; Tania, M.; Khan, M. A.; ‘Targeting Inflammatory Mediators: An Anticancer Mechanism of Thymoquinone Action,’ Current Medicinal Chemistry, 2019,
doi: 10.2174/0929867326666191011143642, Publisher: Bentham Science, UAE
33.Uddin, N.; Ahmed, S.; khan, M. A. K.; Hoque, M. M.; Halim, M. A. ‘Halogenated Derivatives of Methotrexate as Human Dihydrofolate Reductase Inhibitor in Cancer Chemotherapy’ Accepted to the Journal of Biomolecular Structure & Dynamics, 2019. https://doi.org/10.1080/07391102.2019.1591302 Publisher: Taylor and Francis, UK
32. Khan, M. A.; Tania, M.; ‘Cordycepin in Anticancer Research: Molecular Mechanism of Therapeutic Effects’, Current Medicinal Chemistry, 2019, doi 10.2174/0929867325666181001105749. Publisher: Bentham Science, UAE
31. Ahmed, F.; Molla, M. R.; Shahriar, I.; Saha, M.; Rahman, M. S.; Hoque, M. A.; Halim, M. A.; Rub, M. A.; Asiri, A. M.; ‘Aggregation Behavior of Cetyldimethylethylammonium Bromide under the Influence of Bovine Serum Albumin in Aqueous/ Electrolyte Solutions at Various Temperatures and Compositions: Conductivity and Molecular Dynamics Study’, RSC Advances, 2019, 9, 6556-6567. DOI: 10.1039/C9RA00070D Publisher: Royal Society of Chemistry, UK.
30. Junaid, M.; Alam, M. J.; Hossain, M, K.; Ullah, M. O.; Halim, M. A.‘Metal Based Donepezil Analogues Designed to Inhibit Human Acetylcholinesterase for Alzheimer’s disease.’ PLOS ONE, 2019, 14(2): e0211935. https://doi.org/10.1371/journal.pone.0211935 Publisher: Public Library of Science, California, USA.
29. Shahriar, I.; Iqfath, M.; Islam, K. B.; Rahman, A.; Halim, M. A. “Solvent Effect on Vibrational Circular Dichroism of Chiral Amino Acids” Theoretical Chemistry Accounts, 2019, 138, 32. https://doi.org/10.1007/s00214-019-2419-0 Publisher: Springer, Germany
28. Begum, N.; Islam, M. T.; Hossain, S. R.; Bhuyan, G. S.; Halim, M. A.; Shahriar, I.; Sarker, S. K.; Rahat, A.; Haque, S.; Konika, T. K; Qadri, S. K.; Islam, M. S.; Sultana, R.; Begum, S.; Sultana, S.; Saha, N.; Hasan, M.; Hasanat, M. A.; Banu, H.; Shekhar, H. U.; Chowdhury, E. K.; Sajib, A. A.; Islam, A.; Qadri, S. S.; Qadri, F.; Akhteruzzaman, S.; Mannoor, K. “Mutation spectrum in TPO gene of Bangladeshi patients with thyroid dyshormonogenesis and analysis of the effects of different mutations on the structural features and functions of TPO protein through in silico approach” BioMed Research International, 2019, (Accepted) Publisher: Hindawi, Egypt.
27. Tania, M.; Shawon, J.; Saif, K.; Rudolf Kiefer, R.; Khorram, M. S.; Halim, M. A.; Khan, M. A. ‘Cordycepin downregulates Cdk2 to interfere with cell cycle and increases apoptosis by generating ROS in cervical cancer cells: in vitro and in silico study’ Current Cancer Drug Target, 2019, 19, 152 – 159. DOI: 10.2174/1568009618666180905095356. Publisher: Bentham Science, UAE.
26. Shahinozzaman, M.; Ishii, T.; Takano, R.; Halim, M. A.; Hossain, M. A.; Tawata, S. ‘Anti-inflammatory, anti-diabetic and anti-Alzheimer effects of prenylated flavonoids from Okinawa propolis: an investigation by experimental and computational studies’ Molecules, 2018, 23, 2479. Publisher: Multidisciplinary Publishing Digital Institute (MDPI), Switzerland.
25. Junaid, M.; Alam, M. J.; Hossain, M, K.; Halim, M. A.; Ullah, M. O. ‘Molecular Docking and Dynamics of Nickel-Schiff base Complexes for inhibiting beta-lactamase of Mycobacterium Tuberculosis.’ In Silico Pharmacology, 2018, 6, 6. DOI: 10.1007/s40203-018-0044-6 Publisher: Springer, Germany
24. Eid, E.; Azam, F.; Hassan, M.; Taban, I.; Halim, M. A. ‘Zerumbone binding to estrogen receptors: an in-silico investigation’ Journal of Receptors and Signal Transduction, 2018, 38, 342-351, DOI: 10.1080/10799893.2018.1531886 Publisher: Taylor and Francis, UK
23. Hoque, M. A.; Molla, M.; Rana, S.; Rub, M. A.; Ahmed, F.; Rahman, M.; Halim, M. A. ‘Influence of Salt and Temperature on the Interaction of Bovine Serum Albumin with Cetylpyridinium Chloride: Insights from Experimental and Molecular Dynamics Simulation’. Journal of Molecular Liquids, 2018, 260, 121-130. https://doi.org/10.1016/j.molliq.2018.03.069 Publisher: Elsevier, Netherlands
22. Shahinozzaman, M.; Ishii, T.; Takano, R.; Halim, M. A.; Hossain, M. A.; Tawata, S. ‘Cytotoxic desulfated saponin from Holothuria atra shows high binding affinity to the oncogenic kinase PAK1: a combined in vitro and in silico study’ Scientia Pharmaceutica, 2018, 86(3), 32. https://doi.org/10.3390/scipharm86030032.Publisher: Multidisciplinary Publishing Digital Institute (MDPI), Switzerland.
21. Hoque, M. A.; Patoary, M. O. F.; Molla, M. R.; Khan, M. A.; Rub, M. A. Halim, M. A.; Akhter, F. Interaction Between Cetylpyridinium Chloride and Amino Acids: A Conductomertic and Computational Method Study, Chinese Journal of Chemical Engineering, 2018, 26, 159-167 https://doi.org/10.1016/j.cjche.2017.06.016 Publisher: Elsevier, Netherlands
20. Shawon, J.; Khan, A. M.; Rahman, A.;Hoque, M. M.; khan, M. A. K.; Sarwar, M. S.; Halim, M. A. ‘Molecular Recognition of Azelaic Acid and Related Molecules with DNA polymerase I Investigated by Molecular Modelling Calculations’ Interdisciplinary Sciences: Computational Life Sciences, 2018, 10, 525-537. doi:10.1007/s12539-016-0186-3 Publisher: Springer, Germany
19. Khan, A. M.; Shawon, J.; Halim, M. A. Multiple Receptor Conformers based Molecular Docking study of Fluorine Enhanced Ethionamide with Mycobacterium Enoyl ACP Reductase (InhA), Journal of Molecular Graphics and Modelling, 2017, 77, 386-398. Publisher: Elsevier, Netherlands
18. Rahman, M. S.; Hossain, S. M.; Rahman, M. T.; Halim, M. A.; Ishtiak, M. N.; Kabir, M. Determination of Trace Metal Concentration in Compost, DAP, and TSP Fertilizers by Neutron Activation Analysis (NAA) and Insights from Density Functional Theory Calculations. Environ. Monit. Assess. 2017, 189 (12) , 618. DOI: 10.1007/s10661-017-6328-1. Publisher: Springer, Germany
Corrections: https://link.springer.com/article/10.1007%2Fs10661-017-6385-5
17. Hoque, M. A.; Alam, M. M.; Molla, M. R.; Rana, S.; Rub, M. A.; Halim, M. A.; Khan, M. A.; Ahmed, A. Effect of salts and temperature on the interaction of levofloxacin hemihydrate drug with cetyltrimethylammonium bromide: Conductometric and molecular dynamics investigations, Journal of Molecular Liquids, 2017, 244, 512-520. Publisher: Elsevier, Netherlands
16. Khan, M. A.; Tania, M.; Fu, S.; Fu, J. Thymoquinone, as an anticancer molecule: from basic research to clinical investigation, Oncotarget, 2017, 8(31), 51907-51919. doi: 10.18632/oncotarget.17206
15. Hoque, M. A.; Patoary, M. O. F.; Molla, M. R.; Halim, M. A.; Khan, M. A.; Rub, M. A. Interaction Between Cetylpyridinium Chloride and Amino Acids: A Conductomertic and Computational Method Study, Journal of Dispersion Science and Technology, 2017, 38, 1578-1587. http://dx.doi.org/10.1080/01932691.2016.1262779
14. Imani S, Wei C, Cheng J, Khan MA, Fu S, Yang L, Tania M, Zhang X, Xiao X, Zhang X, Fu J (2017). MicroRNA-34a targets epithelial to mesenchymal transition-inducing transcription factors (EMT-TFs) and inhibits breast cancer cell migration and invasion. Oncotarget, 2017, 8(13):21362-21379; https://www.ncbi.nlm.nih.gov/pubmed/28423483
13. Zangrando, E., Begum M. S.; Sheikh, M. C.; Miyatake, R.; Hossain, M. M.; Alam, M. M.; Hasnat, M. A.; Halim, M. A.; Ahmed, S.; Rahman, M. N.; Ghosh, A. “Synthesis, characterization, density functional study and antimicrobial evaluation of a series of bischelated complexes with a dithiocarbazate Schiff base ligand. ” Arabian Journal of Chemistry. 2017, 10, 172-184. doi:10.1016/j.arabjc.2016.07.019 Publisher: Elsevier, Netherlands
12. Naseem, S., Khalid, M., Tahir, M.N., Halim, M.A., Braga, A.A.C., Naseer, M.M., Shafiq, Z. “Synthesis, structural, DFT studies, docking and antibacterial activity of xanthene based hydrazone ligand.”Journal of Molecular Structure. 2017, 1143, 235–244. https://doi.org/10.1016/j.molstruc.2017.04.093 Publisher: Elsevier, Netherlands
11. Adeel, M.; Braga, A. A. C.; Tahir, M. N.; Haq, F.; Khalid, M.; Halim, M. A. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives, Journal of Molecular Structure, 2017, 1131, 136-148. Publisher: Elsevier, Netherlands
10. Rahman, A.; Ali, M. T.; Shawan, M. A. K.; Sarwar, M. G.; Khan, M. A. K. Halim, M. A.; “Halogen-directed Drug Design for Alzheimer’s Disease: A Density Functional and Molecular Docking Study. SpringerPlus, 2016, 5, 1345. doi:10.1186/s40064-016-2996-5 [pdf] Publisher: Springer, Germany
9. Rahman, A.; Hoque, M. M.; khan, M. A. K.; Sarwar, M. S.; Halim, M. A. ”Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach” SpringerPlus, 2016, 5, 146. Publisher: Springer, Germany
8. Saleh, M. A.; Solayman, M.; Hoque, M. M.; khan, M. A. K.; Sarwar, M. S.; Halim, M. A. ”Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study.” Biomed Res. Int. 2016, Article ID 6817502, 12 pages.
7. Enamullah, M.; Quddus, A.; Islam, M. K.; Halim, M. A.; Vasylyeva, V.; Janiak, C. “Switching from 4+1 to 4+2 zinc coordination number through the methyl group position on the pyridyl ligand in the geometric isomers bis[N-2-(4/6-methyl-pyridyl)salicylaldiminato-k2N,O]zinc(II)” Inorganica Chemica Acta 2015, 427, 103-111. Publisher: Elsevier, Netherlands
6. Enamuallah, M.; Islam, M. K.; Halim, M. A.; Janiak, C. “Syntheses, spectroscopy, thermal analysis, cyclovoltammetry, X-ray, and TD-DFT analyses on Rh(η4-cod)-enantiopure aminocarboxylate complexes” Journal of Molecular Structure, 2015, 1099, 154-162. Publisher: Elsevier, Netherlands
5. Hoque, M. M; Halim, M. A.; Sarwar, M. G.; Khan, M. W. “Palladium (ІІ) chloride catalyzed cyclization of 2-alkynyl-4-substituted-N-ethanoyl aniline: Synthesis, Structural and Mechanistic Study” Journal of Physical Organic Chemistry 2015, 28, 732-742. Publisher: John Wiley & Sons Ltd
4. Hossain, M. E.; Hasan, M. M.; Halim, M. E.; Ehsan, M. Q.; Halim, M. A. “Interaction between Transition Metals and Phenylalanine: A Combined Experimental and Computational Study” Spectrochimica Acta A 2015, 138, 499-508. Publisher: Elsevier, Netherlands
3. Halim, M. A.; Almaterneh, M. H.; Poirier, R. A. Mechanistic Study of the Deamidation of Glutamine: A Computaitonal Approach, Journal of Physical Chemistry B, 2014, 118, 2316-2330.
2. Hoque, M. M.; Halim, M. A.; Rahman, M. M.; Hossain, M. I.; Khan, M. W. Synthesis and Structural Insights of Substituted 2-iodoacetanilides and 2-iodoanilines, Journal of Molecular Structure, 2013, 1054-1055, 364-374. Publisher: Elsevier, Netherlands
1. Halim, M. A.; Shaw, D. M.; Poirier, R. A. Medium Effect on the Equilibrium Geometries, Vibrational Frequencies and Solvation Energies of Sulfanilamide, Journal of Molecular Structure:THEOCHEM, 2010, 960, 63-72. Publisher: Elsevier, Netherlands
