Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges.

Context: The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. Three different complexes were designed, surface interaction (adsorption) and two by connecting both molecules with π-bridge benzene and biphenyl. The amino and carboxyl groups were observed to behave as strong donor and acceptor sites in all the complexes.

Influence of the substitution of different functional groups on the gas sensing and light harvesting efficiency of zero-dimensional coronene quantum dot: A first principle DFT study.

The present study accounts for the structural and electronic properties of a zero-dimensional coronene quantum dot (QD) and its substituted structures with seven different functional groups. The substitution of functional groups lead to the alteration of the centrosymmetric geometry of the coronene flake and thus, incredible properties were observed for the functionalized QDs. The increment in the band gap after the substitution of the functional groups was responsible for the increase in the chemical stability.

Study of nonlinear optical responses of phytochemicals of by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach.

Unlabelled: is a flowering plant with promising medicinal plants with a wide variety of active phytochemicals. The present study aimed at the computational investigation of the nonlinear optical (NLO) responses of the active phytochemicals of the The computational investigation of the NLO features was done by using the density functional theory (DFT) by B3LYP/6-311G + + (d, p) basis set. The structural parameters, mulliken charge distribution, and molecular electrostatic potential (MEP) surface clearly show the intramolecular charge transfer within Clitorin.

A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from as anticancer drug by in-silico approach.

Unlabelled: Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of human lung cancer for targeting luteolin, a phytochemical of Tridax procumbens. The computational study has been done for studying the structural properties of luteolin.

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations.

Abstract: The unavailability of a proper drug against SARS-CoV-2 infections and the emergence of various variants created a global crisis. In the present work, we have studied the antiviral behavior of feverfew plant in treating COVID-19. We have reported a systematic in silico study with the antiviral effects of various phytoconstituents Borneol (CHO), Camphene (CH), Camphor (CHO), Alpha-thujene (CH), Eugenol (CHO), Carvacrol (CHO) and Parthenolide (CHO) of feverfew on the viral protein of SARS-CoV-2.

In Silico Investigation of Phytoconstituents of Medicinal Herb '' Against SARS-CoV-2 by Molecular Docking and Molecular Dynamics Analysis.

Unavailability of treatment for the SARS-CoV-2 virus has raised concern among the population worldwide. This has led to many attempts to find alternative options to prevent the infection of the disease, including focusing on vaccines and drugs. The use of natural products and herbal extracts can be a better option in beating the virus and boosting up immunity.