In-silico evaluation of phytochemicals for vitiligo: ADMET, molecular docking, and MD simulation approaches

Abstract

Vitiligo is a prevalent autoimmune disease affecting the quality of life and self-confidence. Total 25 phytochemicals from plants were screened by using four target proteins involved in the pathogenesis of vitiligo. The binding affinity of the ligands ranged between −10.3 and −4.5 kcal/mol. The top 10 phytochemicals i.e. rosmarinic acid, piperine, tamarixetin, desmethoxycurcumin, bisdemethoxycurcumin, isorhamnetin, quercetin, vicenin II, genkwanin, and aloe-emodin showed good inhibition with binding affinity ranged from −10.3 to 9.4 Kcal. The ADMET profiling revealed that these phytochemicals might be safe for the treatment of vitiligo. In MD simulation, rosmarinic acid, piperine, and tamarixetin with MAO-A formed stable complexes and the free binding energies of the complexes were −34.02 ± 6.94, −33.51 ± 2.65, and −27.17 ± 3.28. Furthermore, the ligands formed hydrogen bonds with targets, suggested that rosmarinic acid, piperine, and tamarixetin have potential to serve as lead compounds for developing novel therapeutics for vitiligo after in vitro and in vivo studies.