In silico Determination of Efficiency of Plant Secondary Metabolites to Eradicate Trachoma- A Blinding Keratoconjuctivitis Disease

Objectives: Trachoma is the world’s leading, blinding, neglected tropical disease, which is caused by the obligate intracellular bacterium, Chlamydia trachomatis. SAFE strategy, GET-2020 programs and the searching of novel drugs from the natural source are focused to eradicate this ancient infectious disease. The Chlamydial Type III secretion system (T3SS) poses an important mechanism in promoting the chlamydial virulence by mediating the symbiotic relationships. Henceforth, Contact-dependent secretion (Cds) protein, CdsD which has a specific role in the formation of IM ring of the injectisome, was considered and targeted to interrupt the pathogenic development of the organism.

Materials and Methods: The compounds from the plants Tribulus terrestris, Azadirachta indica, Ziziphus mucronata, Erythrina indica and Jatropha curcas were analyzed using the molecular docking studies ADME-properties, drug-likeness using the Schrodinger software.

Results: The study revealed the significant interactions of the compounds protodioscin, rutin, ascorbic acid, quercetin, stearic and oleic acid, genistein, alpinumisoflavone and vanillin. Among, ascorbic acid or vitamin C has interacted with the residue Glu626 and other active site residues, whereas, the ADME-properties predicted were also noteworthy. Apart from, the compounds also had interaction with the important residue Gly659 of the protein. These residues Glu626 and Gly659 were conserved in the protein and also have structural importance.

Conclusion: The compound ascorbic acid had significant interaction with the target protein, could be further analyzed for stability using molecular dynamics study and in vitro. Being a dietary supplement, the compound could be prepared in any form of formulation.