Molecular docking studies of different phytochemicals obtained from medicinal Plants of Uttarakhand region for identification of potential inhibitors against mucormycosis causing fungal species

Abstract

Mucormycosis is an insidious fungal infection caused by members of Mucorales and zygomycotic species. During the last few years, mucormycosis has become the third most common invasive fungal infection in patients with haematological malignancies and organ transplantations. The incidence of mucormycosis is particularly high in patients with immunocompromised health. It has been reported that CotH receptor proteins have a potential role in binding Rhizopus species with the host cells. Further, CotH1, CotH2, and CotH3 are the spore-coating protein of mucormycosis, which are mostly responsible for the invasion of host cells and causing diseases. The present study aimed to predict the structure of CotH1, CotH2, and CotH3 receptors in Rhizpous delemar using homology modelling on SWISS Server and validated the model based on GMQE and QMEAN scores followed by analysis of the predicted model on Ramachandran plot. Further, molecular docking studies of the predominant 46 phytochemicals found in the medicinal plants of Uttarakhand region, India were done against these three receptors. Autodock vina results have shown that the binding energy value of Curcumin was -8.5 Kcal/mol against CotH1, and the binding energy value of Allosecurinin was -7.6 Kcal/mol against CotH2 and binding energy value of Isoquercetin was -7.7 Kcal/mol against CotH3. Evaluation of the ADMET parameters has shown the high efficacy of these compounds. The present Insilico study suggests that Curcumin, Allosecurinine, and Isoquercetin are effective lead molecules against the receptors CotH1, CotH2, and CotH3 in the mucormycosis caused by fungal species R. delemar.