Understanding the Electronic Structure of the Alkaloid in Scorpion Venom (ASV) Through Drug Adsorption and Molecular Docking Studies on COVID-19 Proteins

 

Understanding the Electronic Structure of the Alkaloid in Scorpion Venom (ASV) Through Drug Adsorption and Molecular Docking Studies on COVID-19 Proteins

Abstract

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 molecular orbital energy distance (ELUMO-EHOMO) is 4.12 eV. The reactive descriptors research found that the ASV molecule has a chemical hardness of 2.205 eV and an electronegativity of 3.325 eV, consistent with its biological activity. The calculated NLA parameters μo, αo, and β° values of the title molecule are 1.5009 Debye, -5.718 × 10-24 e.s.u, 2.984 × 10-30 e.s.u, respectively. The alkaloid from scorpion venom is found to form stable complexes with cyclodextrin.

Anbumani Velmurugan Ilavarasi, Francisxavier Paularokiadoss, L. Mary Novena, T. Pooventhiran, Sultan Erkan, Christian A. Celaya, Renjith Thomas, Dinakara Rao Ampasala, Thayalaraj Christopher Jeyakumar, Understanding the Electronic Structure of the Alkaloid in Scorpion Venom (ASV) Through Drug Adsorption and Molecular Docking Studies on COVID-19 Proteins, Chemical Physics Impact, 2023, 100289, ISSN 2667-0224,

https://doi.org/10.1016/j.chphi.2023.100289.

(https://www.sciencedirect.com/science/article/pii/S2667022423001299)