Quantum chemical computation and spectroscopic investigation on antiviral drug Acyclovir:-In-silico and in-vitro analysis

In this researchwork, the complete vibrational features and electronic absorption spectra of antiviral drug Acyclovir were spectroscopically outlined and computationally explored by a combination of DFT (Density Functional Theory) calculations and Molecular docking process.A comparison between the simulated and experimentally gained spectra by FT-IR and FT-Raman showed concurrence.NBO analysis clearly confirms the evidence of intramolecular charge transfer in the guanine ring which enhances the bioactivity of the molecule. Natural Population analysis reveals that natural charges are responsive to the changes in the molecular structure of Acyclovir.Further HOMO-LUMO energy gap, electronegativity (epsilon),chemical potential (mu),global hardness (eta),softness (sigma) have been calculated. Also high value of electrophilicity index (omega) indicates high chemical stability of the molecule. Third order nonlinear optical parameters of Acyclovir were measured using closed and open aperture Z-scan technique to check the potential of the molecule to be an NLO material. Hirshfeld surface analysis and the 2D fingerprint plots revealed that H center dot center dot center dot H and O center dot center dot center dot H interactions are most prevalent. The molecular docking study enlightens the scope of using Acyclovir as an anticancer drug and its cytotoxicity in lung cancer cell is confirmed through MTT assay. (C) 2021 Elsevier B.V. All rights reserved.