Virtual Screening of Repurposed Drugs as Potential Spike Protein Inhibitors of Different SARS-CoV-2 Variants: Molecular Docking Study

被引:7
|
作者
Eweas, Ahmad F. [1 ,2 ]
Osman, Hosam-Eldin H. [3 ]
Naguib, Ibrahim A. [4 ]
Abourehab, Mohammed A. S. [5 ,6 ]
Abdel-Moneim, Ahmed S. [7 ]
机构
[1] Natl Res Ctr, Dept Pharmaceut & Med Chem, Cairo 12622, Egypt
[2] Univ Technol & Appl Sci Rustaq, Dept Sci, Rustaq 133, Oman
[3] Taif Univ, Coll Med, Dept Anat, POB 11099, Taif 21944, Saudi Arabia
[4] Taif Univ, Coll Pharm, Dept Pharmaceut Chem, POB 11099, Taif 21944, Saudi Arabia
[5] Umm Al Qura Univ, Fac Pharm, Dept Pharmaceut, Mecca 21955, Saudi Arabia
[6] Minia Univ, Coll Pharm, Dept Pharmaceut, Al Minya 61519, Egypt
[7] Taif Univ, Coll Med, Dept Microbiol, POB 11099, Taif 21944, Saudi Arabia
关键词
SARS-CoV-2; VOC; VOI; COVID-19; variant; omicron; delta; alpha; beta; MUTATIONS; ACE2;
D O I
10.3390/cimb44070208
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Like most of the RNA viruses, SARS-CoV-2 continuously mutates. Although many mutations have an insignificant impact on the virus properties, mutations in the surface protein, especially those in the receptor-binding domain, may lead to immune or vaccine escape variants, or altered binding activities to both the cell receptor and the drugs targeting such a protein. The current study intended to assess the ability of different variants of interest (VOIs) and variants of concern (VOCs) of SARS-CoV-2 for their affinities of binding to different repurposed drugs. Seven FDA approved drugs, namely, camostat, nafamostat mesylate, fenofibrate, umifenovir, nelfinavir, cefoperazone and ceftazidime, were selected based on their reported in vitro and clinical activities against SARA-CoV-2. The S1 protein subunit from eleven different variants, including the latest highly contiguous omicron variant, were used as targets for the docking study. The docking results revealed that all tested drugs possess moderate to high binding energies to the receptor-binding domain (RBD) of the S1 protein for all different variants. Cefoperazone was found to possess the highest binding energy to the RBD of the S1 protein of all the eleven variants. Ceftazidime was the second-best drug in terms of binding affinity towards the S1 RBD of the investigated variants. On the other hand, fenofibrate showed the least binding affinity towards the RBD of the S1 protein of all eleven variants. The binding affinities of anti-spike drugs varied among different variants. Most of the interacting amino acid residues of the receptor fall within the RBD (438-506).
引用
收藏
页码:3018 / 3029
页数:12
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