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Spectro-electrochemical, fluorometric and biothermodynamic evaluation of pharmacologically active morpholine scaffold single crystal ligand and its metal(II) complexes: A comparative study on in-vitro and in-silico screening towards DNA/BSA/SARS-CoV-19.
Sakthikumar K, Krause RWM, Isamura BK, Raja JD, Athimoolam S. Sakthikumar K, et al. Among authors: isamura bk. J Inorg Biochem. 2022 Nov;236:111953. doi: 10.1016/j.jinorgbio.2022.111953. Epub 2022 Aug 8. J Inorg Biochem. 2022. PMID: 35969975
Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2'-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual Screening.
Sakthikumar K, Krause RWM, Isamura BK. Sakthikumar K, et al. Among authors: isamura bk. Bioinorg Chem Appl. 2022 Dec 12;2022:6987806. doi: 10.1155/2022/6987806. eCollection 2022. Bioinorg Chem Appl. 2022. PMID: 36545430 Free PMC article.
In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies.
Matondo A, Dendera W, Isamura BK, Ngbolua KT, Mambo HVS, Muzomwe M, Mudogo V. Matondo A, et al. Among authors: isamura bk. Adv Appl Bioinform Chem. 2022 Aug 15;15:59-77. doi: 10.2147/AABC.S366111. eCollection 2022. Adv Appl Bioinform Chem. 2022. PMID: 35996620 Free PMC article.
Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes - combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLPro.
Sakthikumar K, Kabuyaya Isamura B, Krause RWM. Sakthikumar K, et al. Among authors: kabuyaya isamura b. RSC Med Chem. 2023 Jan 3;14(9):1667-1697. doi: 10.1039/d2md00394e. eCollection 2023 Sep 19. RSC Med Chem. 2023. PMID: 37731703 Free PMC article.
Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation.
Tumakuru Nagarajappa L, Chikkappaiahnayaka S, Benedict Leoma M, Isamura BK, Venkatesh K, Singh KR, Sindogi K, Mandayam Anandalwar S, P Sadashiva M. Tumakuru Nagarajappa L, et al. Among authors: isamura bk. J Biomol Struct Dyn. 2024 Mar 31:1-15. doi: 10.1080/07391102.2024.2330013. Online ahead of print. J Biomol Struct Dyn. 2024. PMID: 38555733
SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations.
Tumakuru Nagarajappa L, Ravi Singh K, Kabuyaya Isamura B, Vinay Kumar KS, Mandayam Anandalwar S, Sadashiva MP. Tumakuru Nagarajappa L, et al. Among authors: kabuyaya isamura b. J Biomol Struct Dyn. 2023 Dec;41(20):11122-11136. doi: 10.1080/07391102.2022.2159880. Epub 2022 Dec 28. J Biomol Struct Dyn. 2023. PMID: 36576177
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