Virtual binding of selected non- flavonoid phenolic compounds to mycolic acid cyclopropane synthase CmaA1 of Mycobacterium tuberculosis using autodock software

Date

10-2007

Degree

Bachelor of Science in Chemistry

College

College of Arts and Sciences (CAS)

Adviser/Committee Chair

Katherine Ann C. Israel

Abstract

Computer-aided molecular design was applied in order to develop new drugs against tuberculosis with focus on mycolic acid cyclopropanc synthasc CmaAl, a family of proteins that is responsible for the site-specific modifkations of mycolic acids. Virtual docking of 50 selected non-flavonoid phenolic compounds to CmaA 1 was performed using AUTODOCK software. Control docking to validate the energy calculations was done using the major pneumococcal autotysin (Lyt A) which was docked to cholinc. The calculated Edoci,„, (-3.74 ± 0.02 kcal/mol) was comparable with the literature value (-3.8 ± 0.4 kcal/mol). Another control docking was used to validate the binding site where DDDMAB was docked to CmaA 1 . The amino acids in contact with the ligand for the ten trials were obtained and results showed that DDDMAB docked to CmaAl in the same orientation as the original structure. All the docking simulations gave negative energy values, which indicated favorable binding. All the 50 ligands showed competitive binding to CmaAl. Among the 50 ligands, Magnolol (ΔGbwing = -15.25 ± 0.27 kcal/mol) and tryantherin A = -14.42 ± 0.38 kcal/mol) are the best potential inhibitors using DDDMAB = -14.35 ± 0.30 kcal/mol) as reference ligand. The main driving forces for protein — ligand interaction are hydrogen bonding and hydrophobic interactions.

Language

English

Location

UPLB Main Library Special Collections Section (USCS)

Call Number

Thesis

Document Type

Thesis

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