Identification of Compounds from Curcuma longa with In Silico Binding Potential against SARS-CoV-2 and Human Host Proteins Involve in Virus Entry and Pathogenesis

Severe acute respiratory syndrome coronavirus 2 and associated disease 2019 is a newly identified human has imposed serious threat to global health. The rapid transmission of severe its ability spread in humans have prompted the development new approaches for treatment. requires RNA-dependent RNA polymerases life cycle propagation Spike (S)-protein attachment host cell surface receptors. virus enters body with assistance key functional receptor dipeptidyl peptidase-4 primed by transmembrane serine protease which are putative targets drug development. We performed screening 267 compounds from Curcuma longa L. (Zingiberaceae family) against viral S-protein proteins using silico molecular docking. Compounds C1, ((4Z,6E)-1,5-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien- 3-one) C6 ((4Z,6E)-1,5-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-4,6- dien-3-one) exhibited tight binding S1 domain protein than VE607 RNA- dependent polymerase more effectively ribavirin remdesivir. These also interacted higher efficiency standard inhibitors sitagliptin camostat mesylate. lead showed favorable free energy all studied protein-ligand complexes Molecular mechanics/ Generalized born model solvent accessibility analysis. Besides, other C14 C23 almost similar potential these target proteins. structure based optimization docking studies provided information on some probability advancement preclinical research.