Volume 1, Issue 2 (November 2022)
Health Science Monitor 2022, 1(2): 89-106 |
Back to browse issues page
Download citation:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:
BibTeX | RIS | EndNote | Medlars | ProCite | Reference Manager | RefWorks
Send citation to:
Nourani A, Rahimkhoei V, Akbari A. Potential therapeutic drug candidates against SARS-CoV-2 (COVID‐19) through molecular docking: A review. Health Science Monitor 2022; 1 (2) :89-106
URL: http://hsm.umsu.ac.ir/article-1-61-en.html
URL: http://hsm.umsu.ac.ir/article-1-61-en.html
Solid Tumor Research Center, Research Institute for Cellular and Molecular Medicine, Urmia University of Medical Sciences, Urmia, Iran
Abstract: (215 Views)
The severe acute respiratory syndrome coronavirus 2 (known as COVID-19), initially appeared in the Wuhan city of China in December 2019, has become a current medical issue around the world. Due to its highly contagious nature, COVID-19 has spread widely to all countries. As no effective treatment or vaccine is developed for this infectious disease, preventive measures are the only mandatory strategy to stop its human-to-human transmission. In the present spread of COVID-19, the discovery of antiviral drugs is crucially important as the development of these drugs often takes time. However, no specific drug has yet been approved for COVID-19. In this review, we focus on the available drug candidates used for the treatment of infections caused by COVID-19 to identify potential inhibitors through molecular docking.
Type of Study: Applicable |
Subject:
General
Received: 2022/08/20 | Accepted: 2022/08/23 | Published: 2022/11/19
Received: 2022/08/20 | Accepted: 2022/08/23 | Published: 2022/11/19
References
1. Yuki K, Fujiogi M, Koutsogiannaki S. COVID-19 pathophysiology: A review. Clinical immunology. 2020:108427. [DOI] [PMID] [PMCID]
2. Liu C, Zhou Q, Li Y, Garner LV, Watkins SP, Carter LJ, et al. Research and development on therapeutic agents and vaccines for COVID-19 and related human coronavirus diseases. ACS Publications; 2020. [DOI] [PMID] [PMCID]
3. Rahimkhoei V, Rezaie J, Akbari A, Nourani A, Jabbari N, Lighvan ZM, et al. Nano‐based methods for novel coronavirus 2019 (2019‐nCoV) diagnosis: A review. Cell Biochemistry and Function. [Google Scholar]
4. Rahimkhoei V, Jabbari N, Nourani A, Sharifi S, Akbari A. Potential small‐molecule drugs as available weapons to fight novel coronavirus (2019‐nCoV): A review. Cell Biochemistry and Function. 2020. [DOI] [PMID] [PMCID]
5. Dubey A, Dahiya S, Rouse BT, Sehrawat S. Perspective: Reducing SARS-CoV2 infectivity and its associated immunopathology. Frontiers in Immunology. 2020;11. [DOI] [PMID] [PMCID]
6. Parlakpinar H, Gunata M. SARS‐COV‐2 (COVID‐19): Cellular and biochemical properties and pharmacological insights into new therapeutic developments. Cell Biochemistry and Function. 2020. [DOI] [PMID] [PMCID]
7. of the International CSG. The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2. Nature Microbiology. 2020;5(4):536. [DOI] [PMID] [PMCID]
8. Basu A, Sarkar A, Maulik U. Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2. Scientific reports. 2020;10(1):1-15. [DOI] [PMID] [PMCID]
9. Sheahan TP, Sims AC, Leist SR, Schäfer A, Won J, Brown AJ, et al. Comparative therapeutic efficacy of remdesivir and combination lopinavir, ritonavir, and interferon beta against MERS-CoV. Nature communications. 2020;11(1):1-14. [DOI] [PMID] [PMCID]
10. Wang Z-F, Hu Y-Q, Wu Q-G, Zhang R. Virtual Screening of Potential Anti-fatigue Mechanism of Polygonati Rhizoma Based on Network Pharmacology. Combinatorial Chemistry & High Throughput Screening. 2019;22(9):612-24. [DOI] [PMID]
11. Saikia S, Bordoloi M. Molecular docking: challenges, advances and its use in drug discovery perspective. Current drug targets. 2019;20(5):501-21. [DOI] [PMID]
12. Kar P, Sharma NR, Singh B, Sen A, Roy A. Natural compounds from Clerodendrum spp. as possible therapeutic candidates against SARS-CoV-2: An in silico investigation. Journal of Biomolecular Structure and Dynamics. 2020:1-12. [DOI] [PMID] [PMCID]
13. Singh R, Bhardwaj V, Purohit R. Identification of a novel binding mechanism of Quinoline based molecules with lactate dehydrogenase of Plasmodium falciparum. Journal of Biomolecular Structure and Dynamics. 2020:1-9. [DOI] [PMID]
14. Singh P, Kumar D, Vishvakarma VK, Yadav P, Jayaraj A, Kumari K. Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV. Heliyon. 2019;5(12):e02795. [DOI] [PMID] [PMCID]
15. Aouidate A, Ghaleb A, Chtita S, Aarjane M, Ousaa A, Maghat H, et al. Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation. Journal of Biomolecular Structure and Dynamics. 2020:1-14. [DOI] [PMID] [PMCID]
16. Liu C, Ma Y, Zhao J, Nussinov R, Zhang Y-C, Cheng F, et al. Computational network biology: Data, models, and applications. Physics Reports. 2020;846:1-66. [DOI]
17. Mbadiko CM, Matondo A, Bongo GN, Inkoto CL, Gbolo BZ, Lengbiye EM, et al. Review on ethno-botany, virucidal activity, phytochemistry and toxicology of Solanum genus: Potential bio-resources for the therapeutic management of COVID-19. European Journal of Nutrition & Food Safety. 2020:35-48. [DOI]
18. Zheng J. SARS-CoV-2: an emerging coronavirus that causes a global threat. International journal of biological sciences. 2020;16(10):1678. [DOI] [PMID] [PMCID]
19. Theerawatanasirikul S, Kuo CJ, Phetcharat N, Lekcharoensuk P. In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus. Antiviral research. 2020;174:104697. [DOI] [PMID] [PMCID]
20. Mishra A, Pathak Y, Choudhir G, Kumar A, Mishra SK, Tripathi V. Natural compounds as potential inhibitors of novel coronavirus (COVID-19) main protease: An in silico study. 2020. [DOI]
21. Sharma AD, Kaur I. Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection. Research & Reviews in Biotechnology & Biosciences. 2020;7(1):59-66. [URL]
22. Zhang H, Penninger JM, Li Y, Zhong N, Slutsky AS. Angiotensin-converting enzyme 2 (ACE2) as a SARS-CoV-2 receptor: molecular mechanisms and potential therapeutic target. Intensive care medicine. 2020;46(4):586-90. [DOI] [PMID] [PMCID]
23. Velavan TP, Meyer CG. The COVID‐19 epidemic. Tropical medicine & international health. 2020;25(3):278. [DOI] [PMID] [PMCID]
24. Gentile D, Patamia V, Scala A, Sciortino MT, Piperno A, Rescifina A. Putative inhibitors of SARS-CoV-2 main protease from a library of marine natural products: A virtual screening and molecular modeling study. Marine drugs. 2020;18(4):225. [DOI] [PMID] [PMCID]
25. Ferraz WR, Gomes RA, S Novaes AL, Goulart Trossini GH. Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study. Future Medicinal Chemistry. 2020;12(20):1815-28. [DOI] [PMID] [PMCID]
26. Olubiyi OO, Olagunju M, Keutmann M, Loschwitz J, Strodel B. High throughput virtual screening to discover inhibitors of the main protease of the coronavirus SARS-CoV-2. Preprint from Preprints org doi. 2020;10. [DOI]
27. Ngo ST, Quynh Anh Pham N, Thi Le L, Pham DH, Vu VV. Computational determination of potential inhibitors of SARS-CoV-2 main protease. Journal of chemical information and modeling. 2020 Jun 12;60(12):5771-80. [DOI] [PMID] [PMCID]
28. Kumar S, Nyodu R, Maurya VK, Saxena SK. Morphology, Genome Organization, Replication, and Pathogenesis of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Coronavirus Disease 2019 (COVID-19): Springer; 2020. p. 23-31. [DOI]
29. Sigrist CJ, Bridge A, Le Mercier P. A potential role for integrins in host cell entry by SARS-CoV-2. Antiviral research. 2020;177:104759. [DOI] [PMID] [PMCID]
30. Mani JS, Johnson JB, Steel JC, Broszczak DA, Neilsen PM, Walsh KB, et al. Natural product-derived phytochemicals as potential agents against coronaviruses: a review. Virus Research. 2020:197989. [DOI] [PMID] [PMCID]
31. Mansour MA, AboulMagd AM, Abdel-Rahman HM. Quinazoline-Schiff base conjugates: in silico study and ADMET predictions as multi-target inhibitors of coronavirus (SARS-CoV-2) proteins. Rsc Advances. 2020;10(56):34033-45. [DOI] [PMID] [PMCID]
32. Ziebuhr J. Molecular biology of severe acute respiratory syndrome coronavirus. Curr Opin Microbiol. 2004;7(4):412-9. [DOI] [PMID] [PMCID]
33. Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005;45(1):177-82. [DOI] [PMID] [PMCID]
34. Kumar Y, Singh H, Patel CN. In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing. Journal of infection and public health. 2020;13(9):1210-23. [DOI] [PMID] [PMCID]
35. Rajagopal K, Varakumar P, Aparna B, Byran G, Jupudi S. Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics. 2020:1-12. [DOI] [PMID] [PMCID]
36. Romani D, Noureddine O, Issaoui N, Brandán SA. Properties and reactivities of niclosamide in different media, a potential antiviral to treatment of COVID-19 by using DFT calculations and molecular docking. Biointerface Res Appl Chem. 2020;10:7295-328. [DOI]
37. Chen YW, Yiu C-PB, Wong K-Y. Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CL pro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates. F1000Research. 2020;9. [DOI] [PMID] [PMCID]
38. Lokhande KB, Doiphode S, Vyas R, Swamy KV. Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19. Journal of Biomolecular Structure and Dynamics. 2020:1-12. [DOI] [PMID] [PMCID]
39. Mukherjee P, Shah F, Desai P, Avery M. Inhibitors of SARS-3CLpro: virtual screening, biological evaluation, and molecular dynamics simulation studies. Journal of chemical information and modeling. 2011;51(6):1376-92. [DOI] [PMID] [PMCID]
40. Liu X, Wang X-J. Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines. Journal of Genetics and Genomics. 2020;47(2):119.
https://doi.org/10.1016/j.jgg.2020.02.001 [DOI] [PMID] [PMCID]
41. Xu Z, Peng C, Shi Y, Zhu Z, Mu K, Wang X, et al. Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free energy calculation. BioRxiv. 2020. [DOI]
42. Wang M, Cao R, Zhang L, Yang X, Liu J, Xu M, et al. Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro. Cell research. 2020;30(3):269-71. [DOI] [PMID] [PMCID]
43. Hosseini FS, Amanlou M. Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation study. Life sciences. 2020;258:118205. [DOI] [PMID] [PMCID]
44. Owis AI, El-Hawary MS, El Amir D, Aly OM, Abdelmohsen UR, Kamel MS. Molecular docking reveals the potential of Salvadora persica flavonoids to inhibit COVID-19 virus main protease. RSC Advances. 2020;10(33):19570-5. [DOI] [PMID] [PMCID]
45. Hagar M, Ahmed HA, Aljohani G, Alhaddad OA. Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations. International Journal of Molecular Sciences. 2020;21(11):3922. [DOI] [PMID] [PMCID]
46. Kandeel M, Al-Nazawi M. Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease. Life sciences. 2020:117627. [DOI] [PMID] [PMCID]
47. Das S, Sarmah S, Lyndem S, Singha Roy A. An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. Journal of Biomolecular Structure and Dynamics. 2020(just-accepted):1-18. [DOI] [PMID] [PMCID]
48. Joshi RS, Jagdale SS, Bansode SB, Shankar SS, Tellis MB, Pandya VK, et al. Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease. Journal of Biomolecular Structure and Dynamics. 2020:1-16. [DOI] [PMID] [PMCID]
49. El-Hoshoudy A. Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation. Journal of molecular liquids. 2020;318:113968. [DOI] [PMID] [PMCID]
50. Ryu YB, Jeong HJ, Kim JH, Kim YM, Park J-Y, Kim D, et al. Biflavonoids from Torreya nucifera displaying SARS-CoV 3CLpro inhibition. Bioorganic & medicinal chemistry. 2010;18(22):7940-7. [DOI] [PMID] [PMCID]
51. Keretsu S, Bhujbal SP, Cho SJ. Rational approach toward COVID-19 main protease inhibitors via molecular docking, molecular dynamics simulation and free energy calculation. Scientific reports. 2020;10(1):1-14. [DOI] [PMID] [PMCID]
52. Ibrahim MA, Abdelrahman AH, Hegazy M-EF. In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors. Journal of Biomolecular Structure and Dynamics. 2020:1-12. [DOI] [PMID] [PMCID]
53. Zhang Z-j, Wu W-y, Hou J-j, Zhang L-l, Li F-f, Gao L, et al. Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: network-molecular docking-LC-MSE analysis. Journal of Integrative Medicine. 2020. [DOI] [PMID] [PMCID]
54. Hosseini FS, Amanlou M. Simeprevir, potential candidate to repurpose for coronavirus infection: virtual screening and molecular docking study. 2020. [DOI]
55. Silva Arouche Td, Reis AF, Martins AY, S Costa JF, Carvalho Junior RN, JC Neto AM. Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID: 6LU7) Using Molecular Docking. Journal of Nanoscience and Nanotechnology. 2020;20(12):7311-23. [DOI] [PMID]
56. Sekhar T. Virtual Screening based prediction of potential drugs for COVID-19. Preprints; 2020. [Google Scholar]
57. Shree P, Mishra P, Selvaraj C, Singh SK, Chaube R, Garg N, et al. Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants-Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum sanctum (Tulsi)-a molecular docking study. Journal of Biomolecular Structure and Dynamics. 2020:1-14. [DOI] [PMID] [PMCID]
58. Kumar D, Chandel V, Raj S, Rathi B. In silico identification of potent FDA approved drugs against Coronavirus COVID-19 main protease: A drug repurposing approach. Chemical Biology Letters. 2020;7(3):166-75. [Google Scholar]
59. Udrea A-M, Avram S, Nistorescu S, Pascu M-L, Romanitan MO. Laser irradiated phenothiazines: New potential treatment for COVID-19 explored by molecular docking. Journal of Photochemistry and Photobiology B: Biology. 2020;211:111997. [DOI] [PMID] [PMCID]
60. Gyebi GA, Ogunro OB, Adegunloye AP, Ogunyemi OM, Afolabi SO. Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CLpro): An in silico screening of alkaloids and terpenoids from African medicinal plants. Journal of Biomolecular Structure and Dynamics. 2020(just-accepted):1-19. [DOI] [PMID] [PMCID]
61. Mittal L, Kumari A, Srivastava M, Singh M, Asthana S. Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach. Journal of Biomolecular Structure and Dynamics. 2020(just-accepted):1-26. [DOI]
62. Singh S, Florez H. Coronavirus disease 2019 drug discovery through molecular docking. F1000Research. 2020;9(502):502. [DOI] [PMID] [PMCID]
63. Hakmi M, El Mehdi Bouricha IK, El Harti J, Ibrahimi A. Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis. Bioinformation. 2020;16(4):301. [DOI] [PMID] [PMCID]
64. Zaki AA, Al-Karmalawy AA, El-Amier YA, Ashour A. Molecular docking reveals the potential of Cleome amblyocarpa isolated compounds to inhibit COVID-19 virus main protease. New Journal of Chemistry. 2020;44(39):16752-8. [DOI]
65. Khaerunnisa S, Kurniawan H, Awaluddin R, Suhartati S, Soetjipto S. Potential inhibitor of COVID-19 main protease (Mpro) from several medicinal plant compounds by molecular docking study. Prepr doi10. 2020;20944:1-14. [DOI] [PMID] [PMCID]
66. Rakib A, Paul A, Chy M, Uddin N, Sami SA, Baral SK, et al. Biochemical and Computational Approach of Selected Phytocompounds from Tinospora crispa in the Management of COVID-19. Molecules. 2020;25(17):3936. [DOI] [PMID] [PMCID]
67. Marinho EM, de Andrade Neto JB, Silva J, da Silva CR, Cavalcanti BC, Marinho ES, et al. Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease. Microbial Pathogenesis. 2020;148:104365. [DOI] [PMID] [PMCID]
68. Bouchentouf S, Missoum N. Identification of Compounds from Nigella Sativa as New Potential Inhibitors of 2019 Novel Coronasvirus (Covid-19): Molecular Docking Study. 2020. [DOI] [PMCID]
69. Kumar D, Kumari K, Vishvakarma VK, Jayaraj A, Kumar D, Ramappa VK, et al. Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics. 2020:1-15. [DOI] [PMID] [PMCID]
70. Joshi T, Joshi T, Sharma P, Mathpal S, Pundir H, Bhatt V, et al. In silico screening of natural compounds against COVID-19 by targeting Mpro and ACE2 using molecular docking. Eur Rev Med Pharmacol Sci. 2020;24(8):4529-36. [Google Scholar]
71. Xu X, Chen P, Wang J, Feng J, Zhou H, Li X, et al. Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission. Science China Life Sciences. 2020;63(3):457-60. [DOI] [PMID] [PMCID]
72. Letko M, Munster V. Functional assessment of cell entry and receptor usage for lineage B β-coronaviruses, including 2019-nCoV. BioRxiv. 2020. [DOI]
73. Shu Y, McCauley J. GISAID: Global initiative on sharing all influenza data-from vision to reality. Eurosurveillance. 2017;22(13):30494. [DOI] [PMID] [PMCID]
74. Tao Q, Du J, Li X, Zeng J, Tan B, Xu J, et al. Network pharmacology and molecular docking analysis on molecular targets and mechanisms of Huashi Baidu formula in the treatment of COVID-19. Drug development and industrial pharmacy. 2020;46(8):1345-53. [DOI] [PMID] [PMCID]
75. Wan Y, Shang J, Graham R, Baric RS, Li F. Receptor recognition by the novel coronavirus from Wuhan: an analysis based on decade-long structural studies of SARS coronavirus. Journal of virology. 2020;94(7). [DOI] [PMID] [PMCID]
76. Chatterjee SK, Saha S, Munoz MNM. Molecular pathogenesis, immunopathogenesis and novel therapeutic strategy against COVID-19. Frontiers in molecular biosciences. 2020;7:196. [DOI] [PMID] [PMCID]
77. Chen H, Du Q. Potential natural compounds for preventing SARS-CoV-2 (2019-nCoV) infection. Preprints. 2020. [DOI]
78. Deng YJ, Liu BW, He ZX, Liu T, Zheng RL, Di Yang A, et al. Study on active compounds from Huoxiang Zhengqi oral liquid for prevention of coronavirus disease 2019 (COVID-19) based on network pharmacology and molecular docking. Chinese Traditional and Herbal Drugs. 2020;51(5). [Google Scholar]
79. Lestari K, Sitorus T, Instiaty SM, Levita J. Molecular Docking of Quinine, Chloroquine and Hydroxychloroquine to Angiotensin Converting Enzyme 2 (ACE2) Receptor for Discovering New Potential COVID-19 Antidote. Journal of Advanced Pharmacy Education & Research| Apr-Jun. 2020;10(2). [URL]
80. Ahmad S, Abbasi HW, Shahid S, Gul S, Abbasi SW. Molecular Docking, Simulation and MM-PBSA Studies of Nigella Sativa Compounds: A Computational Quest to identify Potential Natural Antiviral for COVID-19 Treatment. Journal of Biomolecular Structure and Dynamics. 2020(just-accepted):1-16. [DOI] [PMID] [PMCID]
81. Maiti S, Banerjee A, Nazmeen A, Kanwar M, Das S. Active-site Molecular docking of Nigellidine with nucleocapsid-NSP2-MPro of COVID-19 and to human IL1R-IL6R and strong antioxidant role of Nigella-sativa in experimental rats. Journal of Drug Targeting. 2020(just-accepted):1-23. [DOI]
82. Han L, Wei X-X, Zheng Y-J, Zhang L-L, Wang X-M, Yang H-Y, et al. Potential mechanism prediction of Cold-Damp Plague Formula against COVID-19 via network pharmacology analysis and molecular docking. Chinese medicine. 2020;15(1):1-16. [DOI] [PMID] [PMCID]
83. Yu J-w, Wang L, Bao L-d. Exploring the Active Compounds of Traditional Mongolian Medicine in Intervention of Novel Coronavirus (COVID-19) Based on Molecular Docking Method. Journal of Functional Foods. 2020:104016. [DOI] [PMID] [PMCID]
84. Narkhede RR, Cheke RS, Ambhore JP, Shinde SD. The molecular docking study of potential drug candidates showing anti-COVID-19 activity by exploring of therapeutic targets of SARS-CoV-2. J Med Oncol. 2020;4:185-95. [Google Scholar]
85. Kirchdoerfer RN, Ward AB. Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 co-factors. Nature communications. 2019;10(1):1-9. [DOI] [PMID] [PMCID]
86. Elfiky AA, Ismail AM. Molecular docking revealed the binding of nucleotide/side inhibitors to Zika viral polymerase solved structures. SAR and QSAR in Environmental Research. 2018;29(5):409-18. [DOI] [PMID]
87. Elfiky AA. Anti-HCV, nucleotide inhibitors, repurposing against COVID-19. Life sciences. 2020:117477. [DOI] [PMID] [PMCID]
88. Zhang ZJ, Wu WY, Hou JJ, Zhang LL, Li FF, Gao L, et al. Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network-molecular docking-LC-MS(E) analysis. J Integr Med. 2020;18(3):229-41. [DOI] [PMID] [PMCID]
89. Elfiky AA. Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study. Life sciences. 2020:117592. [DOI] [PMID] [PMCID]
90. Elfiky AA. SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: An in silico perspective. Journal of Biomolecular Structure and Dynamics. 2020:1-9. [DOI] [PMID] [PMCID]
91. Kong R, Yang G, Xue R, Liu M, Wang F, Hu J, et al. COVID-19 Docking Server: a meta server for docking small molecules, peptides and antibodies against potential targets of COVID-19. Bioinformatics. 2020;36(20):5109-11. [DOI] [PMID] [PMCID]
92. Yu R, Chen L, Lan R, Shen R, Li P. Computational screening of antagonist against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking. International Journal of Antimicrobial Agents. 2020:106012. [DOI] [PMID] [PMCID]
93. Rafi MO, Bhattacharje G, Al-Khafaji K, Taskin-Tok T, Alfasane MA, Das AK, et al. Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19. Journal of Biomolecular Structure and Dynamics. 2020:1-20. [DOI] [PMID] [PMCID]
94. Chang Y-C, Tung Y-A, Lee K-H, Chen T-F, Hsiao Y-C, Chang H-C, et al. Potential therapeutic agents for COVID-19 based on the analysis of protease and RNA polymerase docking. 2020. [DOI]
95. Mu C, Sheng Y, Wang Q, Amin A, Li X, Xie Y. Potential compound from herbal food of Rhizoma Polygonati for treatment of COVID-19 analyzed by network pharmacology: Viral and cancer signaling mechanisms. Journal of Functional Foods. 2020;77:104149. [DOI] [PMID] [PMCID]
96. Vardhan S, Sahoo SK. Searching inhibitors for three important proteins of COVID-19 through molecular docking studies. arXiv preprint arXiv:200408095. 2020. [Google Scholar]
97. Kouznetsova VL, Zhang A, Tatineni M, Miller MA, Tsigelny IF. Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs. Peer J. 2020;8:e9965. [DOI] [PMID] [PMCID]
98. Ma C, Sacco MD, Hurst B, Townsend JA, Hu Y, Szeto T, et al. Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease. bioRxiv. 2020. [DOI]
99. Shin D, Mukherjee R, Grewe D, Bojkova D, Baek K, Bhattacharya A, et al. Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity. Nature. 2020;587(7835):657-62. [DOI] [PMID] [PMCID]
100. Sahoo SK, Vardhan S. Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against covid-19. arXiv preprint arXiv:200901094. 2020. [Google Scholar]
101. Maurya DK. A combination of ivermectin and doxycycline possibly blocks the viral entry and modulate the innate immune response in COVID-19 patients. 2020. [DOI]
102. Benton DJ, Wrobel AG, Xu P, Roustan C, Martin SR, Rosenthal PB, et al. Receptor binding and priming of the spike protein of SARS-CoV-2 for membrane fusion. Nature. 2020;588(7837):327-30. [DOI] [PMID] [PMCID]
Send email to the article author
| Rights and permissions | |
 |
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License. |
