Molecular structure, vibrational spectral, electron density analysis on linaloe oil and molecular docking efficacy against the therapeutic target on human immunodeficiency virus-1 organism (VIRAL protein)

• Published in: Heliyon 2024-02, Vol.10 (4), p.e26274-e26274, Article e26274
• Main Author: maheswari, Chandramohan Uma
• Format: Article
• Language: English
• Subjects: ADMET; ADMP; LOL; Molecular docking; Molecular dynamics and GMX_MMPBSA; Molecular geometry; NMR; RDG; Vibrational assignment; Wave function (ELF
• ISSN: 2405-8440; 2405-8440
• DOI: 10.1016/j.heliyon.2024.e26274

Natural traditional medicine extensively uses certain terpenes and gives plants their flavor, aroma, and color. Treatments for bacterial infections, malaria, and cardiovascular disorders, anti-inflammatory, promote circulation, and heal wounds. 3,7-Dimethyl-1,6-octadien-3-ol (Linalool) is a naturally occurring monoterpene alcohol with no cycle and is a colorless liquid. Spectral analysis such as UV absorption spectra, NMR for structure determination, and IR and Raman for vibrational analysis. The Quantum mechanical approach uses DFT, ELF, and LOL-promolecular electron density, non-relaxed, and atomic density analysis. The biomolecular studies such as molecular dynamics using protein-ligand complex with HIV-1 organism (energy minimization). ADMET for the usage of linalool in different metabolism studies and Molecular docking for binding affinity, its reactive site estimation, and macromolecules that come into contact with protein receptors and conclude ligand binding affinity with protein. •Absorption spectra at 204 nm, 195 nm, and 188 nm for Linalool.•The chemical shift due to the geometry of the carbon atom.•The scoring function gives 50% of its binding during docking.