Shyamapada Mandal
University of Gour Banga, India
Title: Exploring the possible phytochemical treatment of black fungus by ADMET profiling and molecular docking study targeting rhizopuspepsin and lipase from Rhizopus microsporus
Biography
Biography: Shyamapada Mandal
Abstract
Mucormycosis is a rare but serious fungal infection caused with mucormycetes (Rhizopus oryzae (or Rhizopus microsporus), Mucor species, Lichtheimia corymbifera and Rhizomucor pusillus), and is currently associated COVID-19 as ‘black fungus’ causing high mortality. This communication states the inhibition of target proteins of Rhizopus microspores by some bioactive phytochemicals following in silico approaches. Therefore, we have docked the phytochemical ligands cajanone, diosgenin and piperine, along with the standard treatment isavuconazole to X-ray diffraction structure (obtained from RCSB Protein Data Bank) of two target proteins rhizopuspepsin and lipase from Rhizopus microsporus var. chinensis, in order to determine the binding affinity of the ligands to the receptors. The four ligands cajanone, diosgenin, piperine and isavuconazole had respective binding energy of −9.1, −8.7, −7.8 and −7.3 kcal/mol to rhizopuspepsin, and −7.6, −8.1, −6.6 and −7.1 kcal/mol, displaying hydrogen bonds and/or hydrophobic interactions.The drug-likeness, bioavailability and ADMET properties were determined for the ligands intended to be utilised as the candidate drugs against Mucorales infection and thereby preventing ‘black fungus’ during COVID-19 pandemic.