Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches.

ABSTRACT: Structural, optoelectronic, and biological properties of tetrahydroaltersolanol (C₁₆H₂₀O₇) and fluorinated derivatives are calculated using density functional theory (DFT) and molecular docking approaches. It is shown that the pure C₁₆H₂₀O₇ molecule has a direct HOMO-LUMO energy gap about 3.1 eV. The substitution of F atom at A category decreases the electronic energy gap, while it is constant at B category. In A category, the behavior of the pure molecule changed from insulator to semiconductor with various substitution of F atom. The electronic properties were depended on the F sites in the pure molecule. The molecular electrical transport properties and charge-transfer possibilities increase with decreasing energy gap. Th

SUBMITTER: Azadparvar M 

PROVIDER: S-EPMC9550597 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature