Identification of new pharmacophore against SARS-CoV-2 spike protein by multi-fold computational and biochemical techniques.
Ullah A, Ullah S, Halim SA, Waqas M, Ali B, Ataya FS, El-Sabbagh NM, Batiha GE, Avula SK, Csuk R, Khan A, Al-Harrasi A.
Ullah A, et al.
Sci Rep. 2024 Feb 13;14(1):3590. doi: 10.1038/s41598-024-53911-6.
Sci Rep. 2024.
PMID: 38351259
Free PMC article.
The compounds C3 (90.00%), C6E (91.00%), C6C (87.20%), and C6D (86.23%) demonstrated excellent anti-SARS CoV-2 spike protein activities. ...The binding free energy deltaG(TOTAL) of C3 (-38.0 0.08 kcal/mol) and C6E (-41.98 0.08 kcal/mol) respectively indicate a stron …
The compounds C3 (90.00%), C6E (91.00%), C6C (87.20%), and C6D (86.23%) demonstrated excellent anti-SARS CoV-2 spike protein activiti …