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Understanding the electronic structure of the alkaloid in scorpion venom through drug adsorption and molecular docking studies on COVID-19 proteins

Electronic structure analysis of the alkaloid from scorpion venom (ASV) was studied at the B3LYP/6-311++G (d, p) level of theory. Vibrational analysis, molecular orbital analysis and the MEP and contour plot analysis show the reactivity and molecular stability of the compound. The measured frontier...

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Main Authors: Anbumani Velmurugan Ilavarasi, Francisxavier Paularokiadoss, L. Mary Novena, T. Pooventhiran, Sultan Erkan, Christian A. Celaya, Renjith Thomas, Dinakara Rao Ampasala, Thayalaraj Christopher Jeyakumar
Format: Artigo
Language:Inglês
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
Venom
Alkaloid
DFT
COVID-19
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001299
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