In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies

Hyperhidrosis is a non-fatal condition in which the patient would express excessive sweat. There are a lot of treatments already available including anticholinergic drugs which would inhibit the M3 human receptors. The purpose of this study is to look for potential alternative herbal treatment that is effective against hyperhidrosis with molecular docking using PyRx, visualization, molecular dynamics with CABSFLEX2, ADME and toxicity analysis using SwissADME and AMBIT respectively. The result of this study showed that all 41 ligands from Datura metel have better binding affinity than the control of acetylcholine. Tropine is considered as the best option out of the 41 ligands as it has low binding affinity, can be synthesized, pass the lipinski test, and has similar toxicity results with aluminum chloride which is the common topical treatment of hyperhidrosis. However, based on the molecular dynamics, all ligands have a very fluctuating RMSF value, including tropine that has RMSF between 0 to 14. It means that tropine could be investigate further as a drug lead.