Evaluation of electronic properties, molecular profiling, bioactivity score, anti-microbial activity and quantum computational studies on methyl (2E)-2-{[N-(2-formylphenyl)(4-methylbenzene)sulfonamide]methyl}-3-[4-(propan-2-yl)phenyl]prop-2-enoate

Abstract

This analysis was conducted to evaluate the electronic properties and biological significance of the headline molecule. By means of DFT method, geometrical, vibrational and biological properties of the headline molecule were evaluated which is an efficient means of determining structure and has a wide range of applications in the field of biological vibrational spectroscopy. Calculating the interaction energy and electron density is carried out via NBO, while determining the energetic site of the molecule is done via Molecular Electrostatic Potential (MEP) and HOMO-LUMO analysis. In this work, calculated the biological activity and drug similarity parameters of the headline compound to design new molecules with good pharmacological characteristics and this investigation will provide leading information.

Keywords

• DFT calculations
• Electronic properties
• Molecular profiling
• Bioactivity score
• Antimicrobial activity