Tag Archives: main protease
Cathepsin inhibitors as potent inhibitors against SARS-CoV-2 main protease. In silico molecular screening and toxicity prediction
O. Sekiou1*, W. Kherfane2, M. Boumendjel3,
H. Cheniti4, A. Benselhoub1*, S. Bellucci5
1Environmental Research Center, Annaba, Algeria;
2Laboratory of Geodynamics and Natural Resources, Department of Hydraulics,
Badji Mokhtar Annaba University, Annaba, Algeria;
3Laboratory of Biochemistry and Environmental Toxicology,
Badji Mokhtar Annaba University, Algeria;
4National High School of Technology and Engineering (ESTI), Annaba, Algeria;
5INFN Frascati National Laboratories, Rome, Italy;
*e-mail: aissabenselhoub@cre.dz; sekiouomar@yahoo.fr
Received: 05 March 2023; Revised: 28 March 2023;
Accepted: 13 April 2023; Available on-line: 27 April 2023
Since the emergence of the newly identified Coronavirus SARS-CoV-2, no targeted therapeutic agents for COVID-19 treatment are available, and effective treatment options remain very limited. Successful crystallization of the SARS-CoV-2 main protease (Mpro, PDB-ID 6LU7) made possible the research on finding its potential inhibitors for the prevention of virus replication. To conduct molecular docking, we selected ten representatives of the Cathepsin inhibitors family as possible ligands with a high potential of binding the active site of SARS-CoV-2 main protease as a potential target. The results of molecular docking studies revealed that Ligand1 and Ligand2, with vina scores -8.8 and -8.7 kcal/mol for Mpro, respectively, were the most effective in binding. In silico prediction of physicochemical and toxicological behavior of assessed ligands approved the possibility of their use in clinical essays against SARS-COVID-19.
Decamethoxin virucidal activity: in vitro and in silico studies
I. V. Semenyuta1*, O. P. Trokhimenko2, I. V. Dziublyk2, S. O. Soloviov2,3,
V. V. Trokhymchuk2, O. L. Bororova4, D. M. Hodyna1,
M. P. Smetiukh3, O. K. Yakovenko5, L. О. Metelytsia1
1V. P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Sciences of Ukraine, Kyiv;
2Shupyk National Healthcare University of Ukraine, Kyiv;
3National Technical University of Ukraine “Igor Sikorsky Kyiv Polytechnic Institute”, Kyiv;
4F. G. Yanovsky Institute of Tuberculosis and Pulmonology, National Academy of Medical Sciences of Ukraine, Kyiv;
5Volyn Regional Clinical Hospital, Lutsk, Ukraine;
*e-mail: ivan@bpci.kiev.ua
Received: 09 June 2021; Revised: 11 September 2022;
Accepted: 29 September 2022; Available on-line: 06 October 2022
The data on the representative of decamethoxin short-term action on infectious bronchitis virus (IBV) strain H120 used as a human-safe model of SARS-CoV-2 virus are presented. The viral activity was estimated with the use of inverted microscope PrimoVert (Germany) by destructive effect on BHK21 fibroblastic cell line. In vitro results demonstrated that decamethoxin (100 μg/ml) completely inactivated IBV coronavirus strain at exposure of 30 sec and more. At the lowest decamethoxin exposure of 10 sec the antiseptic virucidal activity was 33% and 36% of control at 24 and 48 h of cultivation respectively. Molecular docking analysis indicated the significant similarity of IBV and SARS-CoV-2 main protease (Mpro) structure. Docking studies of decamethoxin interaction with IBV Mpro and SARS-CoV-2 Mpro active centers demonstrated the ligand-protein complexes formation with the estimated binding energy of -8.6, -8.4 kcal/mol and key amino acid residues ASN26, GLY141, GLU187, GLU164, THR24, THR25, ASN142, GLY143, CYS145, HIS164 and GLU166.
Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies
A. H. Shntaif*, N. A. Alrazzak, A. Bader, A. M. Almarzoqi
University of Babylon, College of Science for Women, Iraq;
*e-mail: ahmed1979sh@gmail.com
Received: 25 May 2021; Accepted: 22 September 2021
N-acetyl cysteine (NAC) drug has been used as an antioxidant and anti-inflammatory agent in clinical practice and more recently in the treatment of COVID-19 patients. Using docking analysis and molecular dynamics studies we compare the interaction between of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease (Mpro) which is essential for processing the proteins translated from the viral RNA. The results obtained from this study showed that NAC benzyl ester (NACBn), NAC ethyl ester (NACEt) and NAC amide (NACA) could bind with SARS-COV-2 protease better than NAC drug.