Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin

Abstract

The article uses computational approaches to reveal biological activity in a triazole derivative based on apigenin. For molecular and electronic features, biological activity is carried out utilizing the electron density method. All the solvation free energy (SFE) values are negative and all the studied solvents are preferable for the solvation of TAC/TAG toluene. SFE in solvents implies greater solubility, a property that promotes biological activity because bioorganic activity. Quantum mechanical descriptors for determining electronic characteristics are provided by frontier molecular orbitals. Studies demonstrate that delocalized sites of triazole and nucleophilic sites are responsible for biological activity. The presence of an electron acceptor between the reactants is confirmed by an increase in the electrophilicity index of the products. ALIE, LOL and ELF studies gives the reactivity points and electron localization information. The products are efficient drugs forrelated action, according to the findings.

Keywords:

• DFT
• docking
• triazole
• MEP
• drug delivery

Acknowledgments

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

Disclosure statement

No potential conflict of interest was reported by the authors.