Eucalyptol (1,8 cineole) from Eucalyptus Essential Oil a Potential Inhibitor of COVID 19 Corona Virus Infection by Molecular Docking Studies<strong> </strong>

Abstract

COVID-19, a member of corona virus family is spreading its tentacles across the world due to lack of drugs at present. However, the main viral proteinase (Mpro/3CLpro) has recently been regarded as a suitable target for drug design against SARS infection due to its vital role in polyproteins processing necessary for coronavirus reproduction. The present in silico study was designed to evaluate the effect of Jensenone, a essential oil component from eucalyptus oil, on Mpro by docking study. In the present study, molecular docking studies were conducted by using 1-click dock and swiss dock tools. Protein interaction mode was calculated by Protein Interactions Calculator.The calculated parameters such as binding energy, and binding site similarity indicated effective binding of Jensenone to COVID-19 proteinase. Active site prediction further validated the role of active site residues in ligand binding. PIC results indicated that, Mpro/ Jensenone complexes forms hydrophobic interactions, hydrogen bond interactions and strong ionic interactions. Therefore, Jensenone may represent potential treatment potential to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.

Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches

“…Besides the uses of various FDA-approved antiviral compounds as mentioned above, there are many in-silico studies have been performed to screen the novel phytochemical molecules as a potential inhibitors of main protease of SARS-CoV-2 or develop new drugs against COVID-19 (Khan et al, 2020;Khaerunnisa et al, 2020;Qamar et al, 2020;Gonzalez-Paz et al, 2020;Sharma & Kaur, 2020;Chandel et al, 2020;Adem et al, 2020;Gentile et al, 2020;Sun et al, 2020). But there is not a single report available for the function of phytochemicals namely, ursolic acid, carvacrol and oleanolic acid derived from the antiviral herbs for the treatment of COVID-19.…”

Theoretical Molecular Docking Study of the Structural Disruption of the Viral 3CL-Protease of COVID19 Induced by Binding of Capsaicin, Piperine and Curcumin Part 1: A Comparative Study with Chloroquine and Hydrochloroquine Two Antimalaric Drugs

“…This despite the fact that its safety has been questioned and severe adverse effects have been reported Kaisari and Borruat, 2020). In this sense, various bioactive compounds of plant origin have also been in silico studied why could they be used as alternative medicines or to develop new drugs against COVID-19 with fewer adverse effects (Khaerunnisa et al, 2020;Qamar et al, 2020;Sharma and Kaur, 2020;Chandel et al,, 2020;Adem et al,, 2020;Gentile et al,, 2020;. But little has been reported on the use of the MolDock molecular docking algorithm for the 3CL-protease study (Adem et al,, 2020), in which the docking score function is an extension of the linear part potential (PLP) that includes new hydrogen bonds and electrostatic terms to improve coupling precision (Thomsen and Christensen, 2006;Wang, 2020).…”

Molecular Docking and Molecular Dynamic Study of Two Viral Proteins Associated with SARS-CoV-2 with Ivermectin

“…Although it is not known if these results are related to the antiviral activity that has been reported (Varghese et al, 2016;Caly et al, 2020). But these dockings do not fail to attract attention due to the fact that the 3CL-protease and the 2019-nCoV HR2 domain could be considered as the most important structures associated with SARS-COV-2 in the research and development of treatment strategies (Chang et al, 2020;Mohammad et al, 2020;Adem et al, 2020;Alamri et al, 2020;Arya et al, 2020;Bzowka et al, 2020;Chandel et al, 2020;Choudhary et al, 2020;Contini, 2020;Elshabrawy et al, 2012;Gentile et al, 2020;Sekhar, 2020;Sharma et al, 2020;Sun et al, 2020;Qamar et al, 2020;Wang, 2020;Xia et al, 2020;Zhang et al, 2020). We therefore choose the 3CL-protease and the 2019-nCoV HR2 domain for further investigation with the filter MM.…”

“…However, other actions of ivermectin have been reported such as the ability to inhibit virus replication by enzyme inhibition (Mastrangelo et al, 2012), by inactivating enzymes similar to those described in SARS-CoV required for viral replication (Tong, 2009). Additionally, several theoretical studies have already proposed several proteins associated with SARS-COV-2 as possible targets with therapeutic interest, and thousands of dockings have been performed with various compounds (Chang et al,2020;Liu et al, 2020;Khaerunnisa et al, 2020;Mohammad et al, 2020;Qamar et al, 2020;Sharma and Kaur, 2020;Chandel et al, 2020;Adem et al, 2020;Gentile et al, 2020;Sun et al, 2020), and in silico studies have been done between ivermectin and related viruses (Mastrangelo et al, 2012), but theoretical study about the energetic of interaction of ivermectin with any of the proteins the SARS-CoV-2 as well as the possible structural alterations at the protein level that this drug can cause have not been reported.…”