Publications by authors named "Chidi Edbert Duru"

2 Publications

  • Page 1 of 1

Blocking the interactions between human ACE2 and coronavirus spike glycoprotein by selected drugs: a computational perspective.

Environ Anal Health Toxicol 2021 Jun 14;36(2):e2021010-0. Epub 2021 Jun 14.

Department of Chemistry, Imo State University, Owerri, PMB 2000 Owerri, Imo State, Nigeria.

The coronavirus disease of 2019 (COVID-19) has become a global pandemic with rapid rate of transmission and fatalities worldwide. Scientists have been investigating a host of drugs that may be rechanneled to fight this malaise. Thus, in this current computational study we carried out molecular docking experiments to assess the bridging potentials of some commercial drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, nafamostat, camostat, famotidine, umifenovir, nitazoxanide, ivermectin, and fluvoxamine at the interface between human ACE2 and the coronavirus spike glycoprotein complex. This is aimed at ascertaining the ability of these drugs to bridge and prevent the complexing of these two proteins. The crystal structure of human ACE2 and the coronavirus spike glycoprotein complex was retrieved from protein database, while the selected drugs were retrieved from PubChem data base. The proteins and drugs were prepared for docking using Cresset Flare software. The docking was completed via AutoDock Vina module in Python Prescription software. The best hit drugs with each receptor were selected and their molecular interactions were analyzed using BIOVIA's Discovery Studio 2020. The best hit compounds on the human ACE2 were the lopinavir (-10.1 kcal/mol), ritonavir (-8.9 kcal/mol), and nafamostat (-8.7 kcal/mol). Ivermectin, nafamostat, and camostat with binding energy values -9.0 kcal/mol, -7.8 kcal/mol, and -7.4 kcal/mol respectively were the hit drugs on the coronavirus spike glycoprotein. Nafamostat showed a dual bridging potential against ACE2 and spike glycoprotein, and could therefore be a promising lead compound in the prevention and control of this disease.
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http://dx.doi.org/10.5620/eaht.2021010DOI Listing
June 2021

In silico identification of compounds from seed oil as potential inhibitors of SARS-CoV-2 targets.

Bull Natl Res Cent 2021 12;45(1):57. Epub 2021 Mar 12.

Department of Biochemistry, Faculty of Medical Sciences, University of Jos, Jos, Plateau State Nigeria.

Background: The growing number of cases, severity and fatality of the COVID-19 pandemic, coupled with the fact that no cure has been found has made infected individuals especially in Africa, to resort to the consumption of different natural products to alleviate their condition. One of such plant materials that have been consumed to remedy the severity of this viral infection is the oil of  seed commonly called black seed oil. In this study, we extracted and characterized the oil from this seed using gas chromatography coupled to a mass selective detector to identify the component phytochemicals. Site-directed multiligand docking of the identified compounds was performed on SARS-CoV-2 molecular targets- Replicase polyprotein 1a, RNA binding protein of NSP9, ADP ribose phosphatase of NSP3, 3-chymotrypsin-like protease 3CLpro, and RNA-dependent RNA polymerase RDRP, and ACE2-angiotensin-converting enzyme from the Homo sapiens.

Results: The binding affinity of caryophyllene oxide was the highest on 3CLpro (- 6.0 kcal/mol), NSP3 (- 6.3 kcal/mol), NSP9 (- 6.3 kcal/mol), and RDRP (- 6.9 kcal/mol) targets, while α-bergamotene gave the best binding affinity on RPIA (5.7 kcal/mol) target. The binding affinity of β-bisabolene on the ACE2 target (- 8.0 kcal/mol) was almost the same as Remdesivir (- 8.1 kcal/mol). The ADMET properties of these three phytochemicals showed that they are good drug leads for these SARS-CoV-2 receptors.

Conclusion: The findings from this study strongly indicate that the reported recovery from COVID-19 infection claimed by patients who consumed black seed oil could be linked to the presence of caryophyllene oxide, α-bergamotene, and β-bisabolene in this natural product.
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http://dx.doi.org/10.1186/s42269-021-00517-xDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7952832PMC
March 2021
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