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Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches.
Bakal RL, Jawarkar RD, Manwar JV, Jaiswal MS, Ghosh A, Gandhi A, Zaki MEA, Al-Hussain S, Samad A, Masand VH, Mukerjee N, Nasir Abbas Bukhari S, Sharma P, Lewaa I. Bakal RL, et al. Among authors: mukerjee n. Saudi Pharm J. 2022 Jun;30(6):693-710. doi: 10.1016/j.jsps.2022.04.003. Epub 2022 Apr 7. Saudi Pharm J. 2022. PMID: 35812153 Free PMC article.
QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads.
Jawarkar RD, Sharma P, Jain N, Gandhi A, Mukerjee N, Al-Mutairi AA, Zaki MEA, Al-Hussain SA, Samad A, Masand VH, Ghosh A, Bakal RL. Jawarkar RD, et al. Among authors: mukerjee n. Molecules. 2022 Aug 3;27(15):4951. doi: 10.3390/molecules27154951. Molecules. 2022. PMID: 35956900 Free PMC article.
Recognizing novel drugs against Keap1 in Alzheimer's disease using machine learning grounded computational studies.
Mukerjee N, Al-Khafaji K, Maitra S, Suhail Wadi J, Sachdeva P, Ghosh A, Buchade RS, Chaudhari SY, Jadhav SB, Das P, Hasan MM, Rahman MH, Albadrani GM, Altyar AE, Kamel M, Algahtani M, Shinan K, Theyab A, Abdel-Daim MM, Ashraf GM, Rahman MM, Sharma R. Mukerjee N, et al. Front Mol Neurosci. 2022 Dec 6;15:1036552. doi: 10.3389/fnmol.2022.1036552. eCollection 2022. Front Mol Neurosci. 2022. PMID: 36561895 Free PMC article.
QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches.
Jawarkar RD, Bakal RL, Zaki MEA, Al-Hussain S, Ghosh A, Gandhi A, Mukerjee N, Samad A, Masand VH, Lewaa I. Jawarkar RD, et al. Among authors: mukerjee n. Arab J Chem. 2022 Jan;15(1):103499. doi: 10.1016/j.arabjc.2021.103499. Epub 2021 Oct 19. Arab J Chem. 2022. PMID: 34909066 Free PMC article.
Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach.
Akash S, Hossain A, Mukerjee N, Sarker MMR, Khan MF, Hossain MJ, Rashid MA, Kumer A, Ghosh A, León-Figueroa DA, Barboza JJ, Padhi BK, Sah R. Akash S, et al. Among authors: mukerjee n. Front Pharmacol. 2023 Apr 19;14:1140494. doi: 10.3389/fphar.2023.1140494. eCollection 2023. Front Pharmacol. 2023. PMID: 37153804 Free PMC article.
113 results