Research & publications

(9) Protyoi Chakraborty, Saithajit Mohajan, Omme Samia, Nusrat Jahan, Nazmul Islam, Mahbub Alam & Monir Uzzaman “Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach”, PLoS One, 2026, 21(5), https://doi.org/10.1371/journal.pone.0348675

(8) Ibrahim Khalil, Sadia Zaman, Ishrat Jahan Aliza, Marjia Rahman Tanny, Tasnim Hasan & Monir Uzzaman “Structural tuning of diclofenac for enhanced medicinal efficacy and reduced adverse effects: an integrating computational validation”, RSC Advances, 2026, 16, DOI: 10.1039/d6ra01053a

(7) Jahida Akter, Kabir Hossain, Santanu Deb Nath, Hozzatul Islam, Khaleda Afrin, Hamida Begumaf & Monir Uzzaman “Toxicological investigation of mycotoxin contaminants and antibiotic residues associated with the poultry industry and their impact on human health”, RSC Advances, 2026, 16, DOI: 10.1039/d6ra00856a 

(6) Al-Masum Hossain, Kazi MD Sakib Hassan, Pritu Dey, Farhana Mansoor Priya, Md Mahmudul Hasan, Md Liton Hossain, & Monir Uzzaman “Structural, medicinal, and toxicological study of cephalosporin degradation products: a DFT and in-silico approach”, Discover Chemistry, 2026, 3, https://doi.org/10.1039/d6ra00856a 

(5) Fahmida Zaman, Chapal Kundu, Ratul Debnath, Anupam Sarker Avi, Ezaz Ahmed & Monir Uzzaman “In silico profiling of commonly used insecticides, herbicides, and fungicides in Asia: a comparative chemical and toxicological study”, In Silico Pharmacology, 2026, 14, https://doi.org/10.1007/s40203-026-00566-y

(4) Sadia Sultana, Mahmudul Hasan Shuvo, Fahmida Zaman, Md Shaharia Arfin Tasnub, Emranul Kabir, Monir Uzzaman “Quantum chemical and in silico-driven structural refinement of sulfanilamide for improved efficacy and safety”, In Silico Pharmacology, 2026, 14, https://doi.org/10.1007/s40203-025-00526-y

(3) Md. Mamunur Rashid, Md Habibur Rahaman, Syeda Tasmia Alam, Rukaiya Huq Shammi, Nasrin Jaman Mukta & Monir Uzzaman “Spectrochemical, medicinal, and toxicological studies of Metronidazole and its derivatives: a quantum chemical and drug-design approach”, In Silico Pharmacology, 2026, 14, https://doi.org/10.1007/s40203-025-00538-8 

(2) Md. Al-Amin, Md. Rakib Hossin Mallik, Md Shohanur Rahman, Abdullah Al Noman, Sarmin Akther Tithy, Omme Samia, Monir Uzzaman “Spectrochemical, medicinal, and toxicological studies of moxifloxacin and its novel analogs: a quantum chemistry and drug discovery approach”, RSC Advances, 2026, 16, doi.10.1039/D5RA07315D

(1) Md Okibur Rahman, Suchana Rani Saha, Md Sakib Abdullah, Mehedi Hasan, Anita Ahona Protiva, IV Siddique, Monir Uzzaman, Bakul Akter “Unveiling the structural, medicinal, and toxicological potential of ciprofloxacin and its major deradation products: a DFT and in-silico approach”, Monatshefte für Chemie-Chemical Monthly, 2026, 157 https://doi.org/10.1007/s00706-025-03401-w

(8) Kabir Hossain, Jahida Akter, Md Huzzatul Islam, Taiyebun Fabiha, Md Mehedi Hasan, Nazia Afreen, Monir Uzzaman “Computational design and evaluation employed DFT, molecular docking, molecular dynamics, and ADMET analysis of salen-based drug candidates for potential cancer and tuberculosis treatment”, In Silico Pharmacology, 2025, 14, 3, https://doi.org/10.1007/s40203-025-00500-8 

(7) Md Rezaul Hossain, Monir Uzzaman, Kaniz Fatema, Mst Sharmin Sultana Shimu, Shamima Akhter, Sadia Afrin, Md Walid Hossain Talukder, Iqbal Haider, Mst Farhana Afrin “DFT and in silico study of printing ink toxicity on human health ”, Discover Chemistry, 2025, 2, 216, https://doi.org/10.1007/s44371-025-00296-8

(6) Md. Arifur Rahman, S. M. Mehedi Afnan Rejve, Md. Ruhul Amin Niloy, Mim Afsari, Umma Hany Sawon, Fahima Akter, Rafi Ahmed Miah, Md. Byzed Hasan, Monir Uzzaman “Thermochemical, spectral and biological activity prediction of some methylpyridine derivatives: a computational approach”, Discover Chemistry, 2025, 2, 173, https://doi.org/10.1007/s44371-025-00253-5

(5) Mahmudul Hasan, Md. Ifteker Hossain, Noimul Hasan Siddiquee, Ezaz Ahmed, Md Walid Hossain Talukder, Md Rahamatolla, Tasrin Nahar, Popy Rani Paul, Mahmudul Hassan Suhag, Monir Uzzaman “Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1”, PLOS ONE, 2025, https://doi.org/10.1371/journal.pone.0326655

(4) Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman “Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study”, Chemical Physics Impact, 2025, 100830

(3) Md Omor Farque, Rahat Moinul Islam, Md Ferdous Rahman Joni, Mimona Akter, Shilpy Akter, Mohammad Didarul Islam, MD Jubaer Bin Salim, Ahamed Abdul Aziz, Emranul Kabir, Monir Uzzaman “Structural modification of Naproxen; physicochemical, spectral, medicinal, and pharmacological evaluation”, Informatics in Medicine Unlocked, 2025, 53, 101617

(2) Md Byzed Hasan, Md Jubaer Rahman, Rahul Das, Tawhida Akter, Md Sinbad Hosen, Umme Mahfuza Parvin Kona, Monir Uzzaman “Physicochemical, biological, and toxicological studies of pyridine and its derivatives: an in-silico approach”, Discover Chemistry, 2025, 2, 70

(1) Mahmudul Hasan Shuvo, Md. Shohel Hossain, M. R. O. Khan Noyon, Mustary Anjum Maria, Anika Tahcin, Sadab Sipar Ibban, Sharmin Sultana Shimu, Md Kamrul Hasan, Jannatul Naima, Monir Uzzaman  “Structural modification of Aceclofenac to design enhanced COX-2 inhibitors: A medicinal and toxicological study”, Journal of Computational Biophysics and Chemistry, 2025, (in press)

(4) Kaniz Fatema, Jinat Fatema Sharna, Md. Anamul Haque, Monir Uzzaman, Rafeza Khatun, Noore Jannat, Jamal Uddin, Md. Najem Uddin, Mohsin Kazi, Md Abdul Majed Patwary “In-vitro antioxidant and antidiabetic effects of Rorippa indica (L.) extract and fractions with molecular docking, dynamics simulation, ADMET, and PASS studies”, Journal of Molecular Structure, 2024, 138868

(3) Kaniz Fatema, Ayesha Akter Sharmin, Jinat Fatema Sharna, Md. Anamul Haque, Mst. Mahfuza Rahman, Shahin Sarker, Mohsin Kazi, Md. Rezaur Rahman, Murtala Namakka, Monir Uzzaman, Md Abdul Majed Patwary"Antioxidant and Antidiabetic Effects of Flemingia macrophylla Leaf Extract and Fractions: In vitro, Molecular Docking, Dynamic Simulation, Pharmacokinetics, and Biological Activity Studies”, BioResources, 2024, 19(3), 4960-4983

(2) Noore Jannat, Kaniz Fatema, Md. Anamul Haque, Jinat Fatema, Masudur Rahman, Mst. Sharmin Sultana Shimu, Monir Uzzaman"Evaluation of the antioxidant, thrombolytic, and antimicrobial effects of Corchorus aestuans L. leaf extracts: an in-vitro and in-silico study”, South African Journal of Botany, 2024, 164, 322-333

(1) Md. Hasan Al Banna, Monir Uzzaman, Md Abu Saleh,et.al. "Ni(II) complexes with in-situ generated N, O-bidentate aroylhydrazone Schiff base ligands: One-pot synthesis, characterization, crystal structure, and in-silico studies”, Journal of Molecular Structure, 2024, 1295(1)

(6) Mst Farhana Afrin, Emranul Kabir, M. R. O. Khan Noyon, Mosharef H. Bhuiyan, Mst Sharmin Sultana Shimu, Md Jahangir Alam, Monir Uzzaman, Md Walid Hossain Talukder, "Spectrochemical, medicinal, and toxicological studies of ketoprofen and its newly designed analogs; quantum chemical, and drug discovery approach”, Informatics in Medicine Unlocked, 2023,  43, 101399

(5) Tamanna Sultana, Jarin Tasnim, Md Walid Hossain Talukder, Mohammad Liton Mia, Shamsun Nahar Suchana, Fatema Akter, Md Abu Saleh, Mst Farhana Afrin, Monir Uzzaman, "Physicochemical and toxicological studies of some commonly used triazine-based herbicides; In-silico approach”, Informatics in Medicine Unlocked, 2023, 43

(4) Emranul Kabir, MRO Khan Noyon, Monir Uzzaman, "Computational and Pharmacokinetic Investigation of Some Heterocyclic Amide Derivatives as Cyclooxygenase Inhibitors: An In-Silico Approach”, Pharmacognosy Journal, 2023, 15(1)

(3) Md. Kamrul Hasan, Shamima Akhter, Kaniz Fatema, Md. Rezaul Hossain, Tamanna Sultana, Monir Uzzaman, "Selective modification of diclofenac to reduce the adverse effects; A computer-aided drug design approach”, Informatics in Medicine Unlocked, 2023, 36

(2) Mst. Farhana Afrin, Emranul Kabir, M R O Khan Noyon, Nurjahan Akter, Tamanna Sultana, Jannat Un Nayeem, Monir Uzzaman "Spectrochemical, biological, and toxicological studies of DDT, DDD, and DDE: An in-silico approach”, Informatics in Medicine Unlocked, 2023, 39, 101254 

(1) M. Uzzaman, Kaniz Fatema, Shamima Akhter, et al., Medicinal and toxicological investigation of some common NSAIDs; A computer-aided drug design approach, Journal of Molecular Structure, 2023, 136124 

(1) Md. Abdul Momin, Meherun Nesa, Monir Uzzaman, et. al., Molecular dynamics, transport property, and surface stoichiometry of plasma polymerized cyclohexane thin films, AIP Advance, 2022, 12

(2) M. N.Uddin, S. S. Ahmed, M. Uzzaman, et al., "Characterization, molecular modeling and pharmacology of some 2́-hydroxychalcone derivatives as SARS-CoV-2 inhibitor", Results in Chemistry, 2022, 4

(1) M. Uzzaman, M.K. Hasan, et al. “Structure-based design of new diclofenac: Physicochemical, spectral, molecular docking, dynamics simulation and ADMET studies”, Informatics in Medicine Unlocked, 2021, 25, 

(2) M. Uzzaman, M.K. Hasan, et al. “Physicochemical, spectral, molecular docking and ADMET studies of Bisphenol analogues; A computational approach”, Informatics in Medicine Unlocked, 2021, 25 

(3) Uzzaman, M, Ahsan, A, Uddin, M.N “Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies” European Journal of Chemistry, 2021, 12 (4), doi.org/10.5155/eurjchem.12.4.412-418.2135

(1) Uzzaman, M., Mahmud, T. “Structural modification of aspirin to design a new potential cyclooxygenase (COX-2) inhibitors”. In Silico Pharmacology, 2020,8(1)

(1) Uzzaman, M., Mahmud, T. “In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease, 2020,8(1)