Repurposing FDA Approved Drugs As Possible Anti-SARS-CoV-2 Medications Using Ligand-based Computational Approaches: Sum of Ranking Difference-based Model Selection

Overview

Journal Struct Chem

Date 2022 Jun 13

PMID 35692512

Authors

Priyanka De

Vinay Kumar

Supratik Kar

Kunal Roy

Jerzy Leszczynski

Affiliations

Soon will be listed here.

Abstract

Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-01975-3.

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References

Del Rio C, Malani P . COVID-19-New Insights on a Rapidly Changing Epidemic. JAMA. 2020; 323(14):1339-1340. DOI: 10.1001/jama.2020.3072. View

Matthews B . Comparison of the predicted and observed secondary structure of T4 phage lysozyme. Biochim Biophys Acta. 1975; 405(2):442-51. DOI: 10.1016/0005-2795(75)90109-9. View

Roy K . On some aspects of validation of predictive quantitative structure-activity relationship models. Expert Opin Drug Discov. 2013; 2(12):1567-77. DOI: 10.1517/17460441.2.12.1567. View

Abdi H, Williams L . Partial least squares methods: partial least squares correlation and partial least square regression. Methods Mol Biol. 2012; 930:549-79. DOI: 10.1007/978-1-62703-059-5_23. View

Banerjee A, Roy K . First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability. Mol Divers. 2022; 26(5):2847-2862. DOI: 10.1007/s11030-022-10478-6. View

Hu S, Jiang S, Qi X, Bai R, Ye X, Xie T . Races of small molecule clinical trials for the treatment of COVID-19: An up-to-date comprehensive review. Drug Dev Res. 2021; 83(1):16-54. PMC: 8653368. DOI: 10.1002/ddr.21895. View

Borcherding N, Jethava Y, Vikas P . Repurposing Anti-Cancer Drugs for COVID-19 Treatment. Drug Des Devel Ther. 2020; 14:5045-5058. PMC: 7680713. DOI: 10.2147/DDDT.S282252. View

Jeon S, Ko M, Lee J, Choi I, Byun S, Park S . Identification of Antiviral Drug Candidates against SARS-CoV-2 from FDA-Approved Drugs. Antimicrob Agents Chemother. 2020; 64(7). PMC: 7318052. DOI: 10.1128/AAC.00819-20. View

Neuberger A, Oraiopoulos N, Drakeman D . Renovation as innovation: is repurposing the future of drug discovery research?. Drug Discov Today. 2018; 24(1):1-3. DOI: 10.1016/j.drudis.2018.06.012. View

10.

Dotolo S, Marabotti A, Facchiano A, Tagliaferri R . A review on drug repurposing applicable to COVID-19. Brief Bioinform. 2020; 22(2):726-741. PMC: 7665348. DOI: 10.1093/bib/bbaa288. View

11.

Chicco D, Jurman G . The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation. BMC Genomics. 2020; 21(1):6. PMC: 6941312. DOI: 10.1186/s12864-019-6413-7. View

12.

Roy K, Ambure P, Kar S . How Precise Are Our Quantitative Structure-Activity Relationship Derived Predictions for New Query Chemicals?. ACS Omega. 2019; 3(9):11392-11406. PMC: 6645132. DOI: 10.1021/acsomega.8b01647. View

13.

De P, Kar S, Ambure P, Roy K . Prediction reliability of QSAR models: an overview of various validation tools. Arch Toxicol. 2022; 96(5):1279-1295. DOI: 10.1007/s00204-022-03252-y. View

14.

Prado-Prado F, Uriarte E, Borges F, Gonzalez-Diaz H . Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs. Eur J Med Chem. 2009; 44(11):4516-21. DOI: 10.1016/j.ejmech.2009.06.018. View

15.

Singh A, Singh A, Shaikh A, Singh R, Misra A . Chloroquine and hydroxychloroquine in the treatment of COVID-19 with or without diabetes: A systematic search and a narrative review with a special reference to India and other developing countries. Diabetes Metab Syndr. 2020; 14(3):241-246. PMC: 7102587. DOI: 10.1016/j.dsx.2020.03.011. View

16.

Roy K, Mitra I . On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design. Comb Chem High Throughput Screen. 2011; 14(6):450-74. DOI: 10.2174/138620711795767893. View

17.

De P, Bhayye S, Kumar V, Roy K . modeling for quick prediction of inhibitory activity against 3CL enzyme in SARS CoV diseases. J Biomol Struct Dyn. 2020; 40(3):1010-1036. PMC: 7544940. DOI: 10.1080/07391102.2020.1821779. View

18.

Khadka S, Yuchi A, Shrestha D, Budhathoki P, Al-Subari S, Ziad Alhouzani T . Repurposing Drugs for COVID-19: An Approach for Treatment in the Pandemic. Altern Ther Health Med. 2020; 26(S2):100-107. View

19.

Speck-Planche A, Kleandrova V, Luan F, Cordeiro M . Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads. Eur J Med Chem. 2011; 46(12):5910-6. DOI: 10.1016/j.ejmech.2011.09.055. View

20.

Strittmatter S . Overcoming Drug Development Bottlenecks With Repurposing: Old drugs learn new tricks. Nat Med. 2014; 20(6):590-1. PMC: 4371131. DOI: 10.1038/nm.3595. View