Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study
Abstract
:1. Introduction
2. Results
2.1. Molecular Docking
2.2. Ligand-Based Pharmacophore Model and ADMET Evaluation
3. Material and Methods
3.1. Source of Chemical Structures
3.2. Molecular Docking
3.3. Ligand-Based Pharmacophore Generation and ADMET Study
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Compounds (PubChem ID) | Docking Score (-) (Kcal/mol) | Docking Score (-) (Kcal/mol) |
---|---|---|
PDB ID: 4HKJ (CPXV203) | PDB ID: 4PDC (OMCP) | |
Cidofovir | 5.9 | 5.5 |
(1) (65049) | 5.6 | 5.8 |
(2) (11243988) | 5.7 | 5.3 |
(3) (123370001) | 6.1 | 5.7 |
(4) (129802452) | 5.7 | 5.4 |
(5) (154137224) | 6.2 | 5.9 |
(6) (191372) | 5.6 | 5.3 |
(7) (21308117) | 6 | 5.3 |
(8) (451892) | 5.5 | 5.2 |
(9) (59119818) | 5.4 | 5.0 |
(10) (90413362) | 5.8 | 5.9 |
(11) (90413364) | 6 | 5.7 |
(12) (1135) | 4.8 | 4.2 |
(13) (566009) | 5.1 | 4.6 |
(14) (78957) | 4.5 | 4.4 |
(15) (667607) | 4.9 | 4.6 |
(16) (330104) | 4.8 | 4.5 |
(17) (78112) | 4.3 | 4.1 |
(18) (3385) | 5.0 | 4.5 |
(19) (348851) | 4.4 | 4.4 |
(20) (69672) | 4.4 | 4.3 |
(21) (163114065) | 5.0 | 4.6 |
Residues | Cidofovir | Structure (3) | Structure (5) | Structure (11) |
---|---|---|---|---|
Arg155 | x | x | xx | x |
Asn146 | x | |||
Asp164 | x | |||
Glu154 | x | |||
Glu162 | x | |||
Gly34 | ||||
Lys15 | xx | |||
Lys17 | xx | |||
Phe149 | x | x | x | |
Ser148 | xx | xx | x | x |
Thr158 | x | xx | xx | xx |
Thr163 | xx | x | xx | xx |
Tyr161 | x | xx | xx |
Residues | Cidofovir | Structure (3) | Structure (5) | Structure (11) |
---|---|---|---|---|
Arg67 | x | xx | x | xx |
Glu75 | x | |||
Gly13 | x | |||
Gly34 | xx | x | xx | |
His17 | x | |||
Ile11 | x | |||
Leu9 | x | x | x | |
Phe62 | x | xx | x | |
Phe65 | x | xx | ||
Pro69 | x | |||
Ser18 | xx | xx | x | |
Ser59 | xx | |||
Ser63 | x | x | x | |
Thr16 | xx | xx | x | |
Thr70 | xx | |||
Thr72 | x | |||
Val68 | x |
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Haj Hasan, A.; Preet, G.; Milne, B.F.; Ebel, R.; Jaspars, M. Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study. Int. J. Mol. Sci. 2023, 24, 1751. https://doi.org/10.3390/ijms24021751
Haj Hasan A, Preet G, Milne BF, Ebel R, Jaspars M. Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study. International Journal of Molecular Sciences. 2023; 24(2):1751. https://doi.org/10.3390/ijms24021751
Chicago/Turabian StyleHaj Hasan, Ahlam, Gagan Preet, Bruce Forbes Milne, Rainer Ebel, and Marcel Jaspars. 2023. "Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study" International Journal of Molecular Sciences 24, no. 2: 1751. https://doi.org/10.3390/ijms24021751