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In silico development of potential InhA inhibitors through 3D-QSAR analysis, virtual screening and molecular dynamics.
Bhaskar V, Kumar S, Sujathan Nair A, Gokul S, Rajappan Krishnendu P, Benny S, Amrutha CT, Manisha DS, Bhaskar V, Mary Zachariah S, Aneesh TP, Abdelgawad MA, Ghoneim MM, Pappachen LK, Nicolotti O, Mathew B. Bhaskar V, et al. Among authors: pappachen lk. J Biomol Struct Dyn. 2023 Dec 8:1-23. doi: 10.1080/07391102.2023.2291549. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 38064315
A computational investigation of thymidylate synthase inhibitors through a combined approach of 3D-QSAR and pharmacophore modelling.
Benny S, Rajappan Krishnendu P, Kumar S, Bhaskar V, Manisha DS, Abdelgawad MA, Ghoneim MM, Naguib IA, Pappachen LK, Mary Zachariah S, Mathew B, Tp A. Benny S, et al. Among authors: pappachen lk. J Biomol Struct Dyn. 2024 Oct;42(16):8473-8492. doi: 10.1080/07391102.2023.2270752. Epub 2023 Oct 23. J Biomol Struct Dyn. 2024. PMID: 37870113
Correction: Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation.
Kumar S, Manoharan A, J J, Abdelgawad MA, Mahdi WA, Alshehri S, Ghoneim MM, Pappachen LK, Zachariah SM, Aneesh TP, Mathew B. Kumar S, et al. Among authors: pappachen lk. RSC Adv. 2023 Apr 6;13(16):10956. doi: 10.1039/d3ra90030d. eCollection 2023 Apr 3. RSC Adv. 2023. PMID: 37033440 Free PMC article.
Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation.
Kumar S, Manoharan A, J J, Abdelgawad MA, Mahdi WA, Alshehri S, Ghoneim MM, Pappachen LK, Zachariah SM, Aneesh TP, Mathew B. Kumar S, et al. Among authors: pappachen lk. RSC Adv. 2023 Mar 23;13(14):9513-9529. doi: 10.1039/d3ra00526g. eCollection 2023 Mar 20. RSC Adv. 2023. PMID: 36968055 Free PMC article.
11 results