Gas chromatography-mass spectrometry analysis, druggability and in-silico dermatopharmacokinetics screening of Mitracarpus scaber extract.

Abstract

Medicinal plants are an important source of natural compounds used in the development of drugs to treat infectious diseases. The plant Mitracarpus scaber has traditionally been used to treat various ailments, including skin disorders. In this study, GC-MS (gas chromatography-mass spectrometry) analysis was used to identify eighteen bioactive components in the methanolic extract of Mitracarpus scaber whole plants. To assess the druggability and skin pharmacokinetics of these phytocompounds, in silico screening was performed using online programs such as Swiss ADME, pkCSM, ADMETLab 2.0, and StopTox. The druggability assessment of the identified compounds met the requirements of Lipinski's Rule of Five, which is a set of standards used to estimate the likelihood of good oral drug absorption. The pharmacokinetic factors such as skin sensitization, acute inhalation toxicity, acute dermal toxicity, skin irritation and corrosion, skin permeability, Ames toxicity, carcinogenicity, eye corrosion, eye irritation, and oral acute toxicity were screened. Results indicated that the plant may be safe for therapeutic use since they do not exhibit acute oral toxicity and Ames toxicity and also had less acute dermal toxicity and acute inhalation toxicity. However, direct eye contact with the compounds should be avoided due to its potential to cause eye corrosion and eye irritation. Therefore, this in-silico screening method should be encouraged for the preclinical study of medicinal plants to avoid costly mistakes in the course of drug discovery and development