Drug Repurposing: In Silico Modeling of Mucor Mycosis
Bharat Kwatra
*
Sabarmati University, Ahmedabad (GUJ), India.
Barshana Bhattacharya
NSHM Knowledge Campus-Kolkata (Department of Pharmacology), Kolkata (WB.), India.
Tanvi Khokhawat
rd Xaviers College, Mumbai (Mah.), India.
Aaron Raphael Jes
SRM Institute of Science and Technology, Tamil Nadu (TN.), India.
Monish Bhati
Bharati Vidyapeeth Deemed University, Pune (Mah.), India.
Suniti Ahuja
Narsee Monjee Institute of Management Studies (NMIMS), Sunandan Divatia School of Science SDSOS, Mumbai (Mah.), India.
*Author to whom correspondence should be addressed.
Abstract
The globe has recently been fighting a battle with black fungus, also known as Mucormycosis, and with no immediate treatments available, the disease's devastation is spreading at an alarming rate. A large number of researchers are still looking for a promising new drug that could aid the medical care system in this fight. A docking-based screening employing quantum mechanical scoring of a library is shown, built from approved drugs and compounds that Ellagic acid, Hesperetin, Capsaicin, Concanavalin, Cinnamic acid, Quercetin, Citronellal, Limonene, Progoitrin, Sinigrin, Allicin, Curcumin, Indole, Resveratrol, Strigol, D-limonene, Benzoic acid, Panaxydol, Kaempferol and Berberine with Protein with PDB id 6VCT could display antifungal activity against Mucormycosis. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against Mucormycosis.
Keywords: Computational drug design, mucormyosis, drug repurposing, phytochemicals, anti-fungal