Title

Molecular Docking Studies of Secondary Metabolites from Abelmoschus esculentus L. as Potential Inhibitors of InhA in Multidrug-resistant Mycobacterium tuberculosis.

Date of Completion

7-31-2021

Document Type

Thesis

Degree Name

Bachelor of Science in Biochemistry

Keywords

abelmoschus esculentus, molecular docking, potential inhibitors, tuberculosis

Abstract

Abelmoschus esculentus L. is one of the medicinal plants used by a few ethnic communities in Central India for tuberculosis treatment. This study was done with a purpose of identifying the secondary metabolites of Abelmoschus esculentus L. which are responsible for the inhibition of the Mycobacterium tuberculosis InhA. This was done by first using PubChem to collect structures of secondary metabolites found in A. esculentus L. and preparing them using UCSF chimera. The structure of the enzyme InhA was collected by the use of RCSB PDB and was also prepared using UCSF chimera. Autodock vina was then used to dock the secondary metabolites with the enzyme and binding affinity and poses were obtained. The reference compounds were ethionamide and triclosan whose binding affinities are -6.2 kcal/mol and -7.7 kcal/mol respectively. The top five secondary metabolites which are 1-3-4-tri-O-caffeoylquinic acid, quercetin 3-O-glucose-6-acetate, epigallocatechin gallate, quercetin, and catechin dimer with binding affinities of -10.6 kcal/mol, -9.5 kcal/mol, -9.4 kcal/mol, -9.3 kcal/mol and -8.9 kcal/mol respectively. They were then subjected to SwissADME for in silico bioavailability studies and to PASS Online for in silico toxicity studies. All of the compounds except quercetin showed unfavorable SwissADME results and for this reason, they were derivatized and were resubjected to docking, SwissADME, and PASS Online. The results after derivatization showed epigallocatechin gallate to be the best ligand since it has the lowest binding affinity of -11.3 kcal/mol, followed by quercetin, catechin dimer, and quercetin-3-O-glucose-6-acetate with binding affinities of -9.3, -9.2 and -8.5 Kcal/mol. Bioavailability score and TPSA values of all ligands except 1,3,4-tri-O-caffeoylquinic acid and were in the acceptable range.

First Advisor

Margel C. Bonifacio, PhD

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