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Exploring the structural, photophysical and optoelectronic properties of a diaryl heptanoid curcumin derivative and identification as a SARS-CoV-2 inhibitor.
Archana VP, Armaković SJ, Armaković S, Celik I, Bhagyasree JB, Dinesh Babu KV, Rudrapal M, Divya IS, Pillai RR. Archana VP, et al. Among authors: rudrapal m. J Mol Struct. 2023 Jun 5;1281:135110. doi: 10.1016/j.molstruc.2023.135110. Epub 2023 Feb 9. J Mol Struct. 2023. PMID: 36785704 Free PMC article.
Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations.
Rudrapal M, Celik I, Khan J, Ansari MA, Alomary MN, Yadav R, Sharma T, Tallei TE, Pasala PK, Sahoo RK, Khairnar SJ, Bendale AR, Zothantluanga JH, Chetia D, Walode SG. Rudrapal M, et al. J King Saud Univ Sci. 2022 Apr;34(3):101826. doi: 10.1016/j.jksus.2022.101826. Epub 2022 Jan 10. J King Saud Univ Sci. 2022. PMID: 35035181 Free PMC article.
New Benzimidazole-Triazole Derivatives as Topoisomerase I Inhibitors: Design, Synthesis, Anticancer Screening, and Molecular Modeling Studies.
Çevik UA, Kaya B, Celik I, Rudrapal M, Rakshit G, Karayel A, Levent S, Osmaniye D, Sağlık Özkan BN, Baysal M, Atlı Ekliog Lu Ö, Özkay Y, Kaplancıklı ZA. Çevik UA, et al. Among authors: rudrapal m. ACS Omega. 2024 Mar 6;9(11):13359-13372. doi: 10.1021/acsomega.3c10345. eCollection 2024 Mar 19. ACS Omega. 2024. PMID: 38524479 Free PMC article.
Antiviral phytocompounds "ellagic acid" and "(+)-sesamin" of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction.
Umar AK, Zothantluanga JH, Aswin K, Maulana S, Sulaiman Zubair M, Lalhlenmawia H, Rudrapal M, Chetia D. Umar AK, et al. Among authors: rudrapal m. Struct Chem. 2022;33(5):1445-1465. doi: 10.1007/s11224-022-01959-3. Epub 2022 May 10. Struct Chem. 2022. PMID: 35571865 Free PMC article.
44 results