Abstract
Abstract Famciclovir (FCV) and Entecavir (ECV) are guanosine nucleoside analogues which show activity against HSV 1 and 2, HBV and VZV infections. Explicit surface analysis was carried out theoretically using the wavefunction analyzing software, Multiwfn. Structure optimization and input files for Multiwfn were generated by Gaussian 09 W software using B3LYP/6–311++G(d,p) as basis set. Energy band gap obtained from HOMO-LUMO gap (4.8004 eV (FCV), 4.8929 eV (ECV)) was found to be in line with energy gap calculated using UV spectrum (4.562 eV (FCV), 4.828 eV (ECV)) and charge transfer within the molecules were confirmed from electron-hole distribution. Negative and positive potential regions were identified from Electrostatic Potential (ESP) maps. Localized electrons were found around hydrogen atom using Electron Localization Function (ELF) and Local Orbital Localizer (LOL) plots. Antiviral activities of Famciclovir and Entecavir against several viral proteins were studied using molecular docking and binding structures were simulated from Discovery studio program.
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