Abstract

STRUCTURE PREDICTION AND MOLECULAR DOCKING STUDIES OF “PROSTAGLANDIN D SYNTHASE”: INHIBITOR OF HAIR GROWTH IN ANDROGENETIC ALOPECIA

Ankur Mohan*, Pallavi Gangwar, Dawood Khan

Abstract

Testosterone is necessary for the development of male pattern baldness, known as androgenetic alopecia (AGA); yet, the mechanisms for decreased hair growth in this disorder are unclear. It has been found that prostaglandin D synthase (PTGDS) is elevated at the mRNA and protein levels in bald scalp compared to haired scalp of men with AGA. The sequence of PTGDS is available in NCBI (accession no: AAK07679) however no report has been found about its 3D protein structure. In this work, we have taken six templates by similarity search of homologous sequences through BLAST. The models were generated by using Modeler 9v10 software. Furthermore, the best model with dope score (-17862.80664) was validated through PROCHECK with Ramachandran plot analysis. The protein-ligand docking was done by using Autodock 4.0 software. The novel drugs designed through chemsketch software shows much better binding energy (binding energy: -26.0 kcal/mol, Ligand 5) in comparison with the synthetic drugs (binding energy: -24.9 kcal/mol, DB01926, Carboxymycobactin S) available in market. This study employs that our novel drugs may show better anti-baldness activity and efficient inhibitor to treat baldness.

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