%0 Journal Article %T Insight of Natural Compounds Halimane Diterpenoids against <i>Mycobacterium tuberculosis</i>: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach %A Laurent Gael Eyia Andiga %A Boris Davy Bekono %A Dé %A siré %A Mama Bikele %A Pie Pascal Ongué %A né %A Amoa %A Luc Calvin Owono Owono %A Luc Lé %A onard Mbaze Meva’ %A a %J Computational Molecular Bioscience %P 35-58 %@ 2165-3453 %D 2024 %I Scientific Research Publishing %R 10.4236/cmb.2024.142003 %X In the purpose to design novel antituberculosis (anti-TB) drugs agents against <i>Mycobacterium tuberculosis</i> (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb <i>Mycothiol S-transferase </i>and Mtb <i>Homoserine transacet</i><i>y</i><i>lase</i>) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-lene-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb <i>Mycothiol S-transferase </i>enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-line treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier. %K Antituberculosis Druglikeness %K Density Functional Theory %K Halimane Diterpenoids %K Molecular Docking %K Molecular Dynamics Simulation %U http://www.scirp.org/journal/PaperInformation.aspx?PaperID=132996