Targeting β-glucan synthase for Mucormycosis “The 'black fungus” maiming Covid patients in India: computational insights

Abstract

Black fungus also known as Mucormycosis, has recently devastated some states of India. It has been declared pandemic now. Inhibitors of glucon synthesis pathways have been evaluated to curtail the Mucormycosis but still at infancy stage. Due to key role in glucon synthesis, in the present study β -glucan synthase has been regarded as a suitable target for drug design. In-silico docking and pharmacological study was designed to evaluate the effect of potent bioactive molecule 1-8 cineole present in essential oils of eucalyptus plant leaves against β -glucan synthase enzyme. Till date there is no work is undertaken on in-silico analysis of this compound against β -glucan synthase. Patch-dock analysis was used for docking.  Ligand Protein 2D and 3D Interactions were also studied.  Drug likes and toxicity profile was also evaluated. Cancer cell line toxicity profile was also studied. The calculated parameters such as docking score indicated effective binding of 1-8 cineole to β -glucan synthase -protein. Interactions results indicated that, β -glucan synthase enzyme and 1-8 cineole   complexes forms hydrogen and hydrophobic interactions. 1-8 cineole also depicted sufficient level of cancer cell line toxicity.  Drug likeliness profiles by assaying absorption, distribution, metabolism, excretion and toxicity (ADMET) studies provided guidelines and mechanistic scope for identification of 1-8 cineole as potent anti-fungal drug. Therefore, essential oil from eucalyptus may represent potential herbal treatment to act as anti-fungal drug. Keywords: COVID-19, black fungus, Eucalyptus oil, Herbal Drug