Quantitative structure-activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis

• DOI: 10.1186/s12906-015-0858-2
• Publication Date: 2015-09-23T12:53:33Z
• Authors: Sergio Andrade-Ochoa; Guadalupe Virgini...; Luvia E. Sánchez-...; Manuel Villanueva...; Blanca E. Sánchez...; Luz María Rodrígu...; Blanca E. Rivera-...
• Keywords: Antimycobacterial; Carvacrol; Thymol; Antiparasitic

Essential oils and their constituents are commonly known for antibacterial, antifungal antiparasitic activity, there also reports on the antimycobacterial properties, but more experimental data needed description of mechanism action or structural (and molecular) properties related to antimicrobial activity. Twenty-five essential were evaluated against Mycobacterium tuberculosis H37Rv bovis AN5 by Alamar Blue technique. Twenty compounds modeled using in silico techniques descriptor generation subsequent QSAR model building genetic algorithms. The p-cymene, menthol, carvacrol thymol studied at quantum mechanical level through mapping HOMO LUMO orbitals. cytotoxic activity macrophages (J774A) was these four All tested showed be active antimicrobials M. tuberculosis. Carvacrol most terpenes, with MIC values 2.02 0.78 μg/mL respectively. Cinnamaldehyde cinnamic acid phenylpropanes 3.12 8.16 models included octanol-water partition (LogP) ratio as molecular property that contributes phenolic group (nArOH) major element. characteristics responsible tested, used development mathematical describe structure-activity relationship. identification descriptors provide insight into mechanisms molecules, all this information can design new structures could synthetized potential agents.