SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations

Autor: Tumakuru Nagarajappa, Lohith, Ravi Singh, Krishna, Kabuyaya Isamura, Bienfait, Vinay Kumar, Koravangala S., Mandayam Anandalwar, Sridhar, Sadashiva, Maralingadoddi P.

Publikováno v: Journal of Biomolecular Structure and Dynamics; December 2023, Vol. 41 Issue: 20 p11122-11136, 15p

Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation.

Autor: Tumakuru Nagarajappa L; Department of Physics, The National Institute of Engineering, Mysuru, India.; Department of Studies in Physics, University of Mysore, Mysuru, Karnataka, India., Chikkappaiahnayaka S; Department of Studies in Chemistry, University of Mysore, Mysuru, Karnataka, India., Benedict Leoma M; Department of Chemistry, Rhodes University, Makhanda, South Africa., Isamura BK; Department of Chemistry, The University of Manchester, Manchester, UK., Venkatesh K; Department of Studies in Physics, University of Mysore, Mysuru, Karnataka, India., Singh KR; Department of Studies in Chemistry, University of Mysore, Mysuru, Karnataka, India., Sindogi K; Solid state and Structural Chemistry Unit (SSCU), Indian Institute of Science (IISc), Bangalore, India., Mandayam Anandalwar S; Department of Studies in Physics, University of Mysore, Mysuru, Karnataka, India., P Sadashiva M; Department of Studies in Chemistry, University of Mysore, Mysuru, Karnataka, India.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Mar 31, pp. 1-15. Date of Electronic Publication: 2024 Mar 31.