Virtual screening of Compounds from Microcolonial Fungal Strain TD-062 Obtained from the Thar Desert of India

Abstract

Computational tools facilitate screening of small molecules for high throughput screening (hits). Virtual screening has huge demand in pharmaceutical industry due to time, cost and resource effectiveness and shortening the lead time. ADMET represents Absorption, Distribution, Metabolism, Excretion and Toxicity. The forecast of the ADMET properties assumes a significant part in light of the fact that these properties represent the failure of about 60% of all drugs in the clinical phases. On the basis of different parameters, ADMET score study can help in prediction of drug activity, identification of compounds or modification of lead compounds for drug designing. A dark coloured yeast-like micro colonial fungi, TD-062, was obtained from red soil of Thar Desert. GC-MS analysis of extracts from this isolate showed the presence of compounds. Application of ADMET scores showed that one of the compounds, Octadecane, Docosane and 1-H-beta-pregna, is promising with reference to its toxicity profile, and can be selected for further drug designing.