Quantum chemical investigations, Hirschfeld surface analysis, FMO, MESP, topology analyses, in-silico analysis and pharmacokinetics properties of 3-chloro-N-(4-hydroxy-3-methoxy-benzyl)-2,2-dimethyl propanamide [CHMBDP]

• Published in: Molecular Crystals and Liquid Crystals Vol. 768; no. 18; pp. 1146 - 1162
• Main Authors: G.P., Sheeja Mol, Aruldhas, D., Hubert Joe, I., Selvaraj, S., G. Nadh, Anuroopa, Kunhikrishnan, Jitha
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 11.12.2024; Taylor & Francis Ltd
• Subjects: ADMET; Charge transfer; Crystal structure; DFT; Hirsfeld surface analysis; MESP; Molecular docking; Molecular orbitals; Orbital stability; Pharmacokinetics; Quantum chemistry; Serum albumin; Surface analysis (chemical); Topology
• ISSN: 1542-1406; 1563-5287; 1527-1943
• DOI: 10.1080/15421406.2024.2381292

This article reports a comprehensive theoretical investigation of 3-chloro-n-(4-Hydroxy-3-Methoxy-Benzyl)-2,2-Dimethyl Propenamide (CHMBDP). Hirshfeld surface analysis provided a detailed visualization of intermolecular interactions within the crystal structure of CHMBDP. Analyses of Molecular Electrostatic Potential (MESP), Electron Localization Function (ELF), Localized Orbital Locator (LOL), and Reduced Density Gradient (RDG) offered insights into the compound's reactivity and stability. The energies of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) indicated significant charge transfer within the molecule. In-silico analysis explored the compound's interactions with TRPV1 (Transient Receptor Potential Vanilloid subtype 1), DNA, and BSA (Bovine Serum Albumin). The pharmacokinetic properties of CHMBDP were assessed using the Swiss ADME online tool to interpret its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics. Overall, this study presents a thorough computational investigation of CHMBDP, characterizing its structure, properties, and potential applications.