Zhu N, Zhang D, Wang W, Li X, Yang B, Song J et al (2020) A novel coronavirus from patients with pneumonia in china, 2019. N Engl J Med 382:727–733. https://doi.org/10.1056/NEJMoa2001017
Article CAS PubMed PubMed Central Google Scholar
Beyerstedt S, Casaro EB, Rangel É (2021) B. COVID-19: angiotensin-converting enzyme 2 (ACE2) expression and tissue susceptibility to SARS-CoV-2 infection. European journal of clinical microbiology & infectious diseases: official publication of the European society of clinical microbiology. 40, 905–919 https://doi.org/10.1007/s10096-020-04138-6
Sharifkashani S, Bafrani MA, Khaboushan AS, Pirzadeh M, Kheirandish A, Bali Y (2020) Angiotensin-converting enzyme 2 (ACE2) receptor and SARS-CoV-2: potential therapeutic targeting. Eur J Pharmacol 884:173455. https://doi.org/10.1016/j.ejphar.2020.173455
Article CAS PubMed PubMed Central Google Scholar
Chung MK, Karnik S, Saef J, Bergmann C, Barnard J, Lederman MM et al (2020) SARS-CoV-2 and ACE2: the biology and clinical data settling the ARB and ACEI controversy. EBioMedicine 58:102907. https://doi.org/10.1016/j.ebiom.2020.102907
Article PubMed PubMed Central Google Scholar
Banu N, Panikar SS, Leal LR, Leal AR (2020) Protective role of ACE2 and its downregulation in SARS-CoV-2 infection leading to macrophage activation syndrome: therapeutic implications. Life Sci 256:117905. https://doi.org/10.1016/j.lfs.2020.117905
Article CAS PubMed PubMed Central Google Scholar
Hulswit RJG, de Haan CAM, Bosch BJ (2016) Chapter Two - Coronavirus Spike Protein and Tropism Changes. In: Advances in Virus Research, Ziebuhr, J. Ed., Academic Press, Vol. 96, pp. 29–57
Sanyaolu A, Okorie C, Marinkovic A, Haider N, Abbasi AF, Jaferi U et al (2021) The emerging SARS-CoV-2 variants of concern. Therapeutic Adv Infect Disease 8:20499361211024372. https://doi.org/10.1177/20499361211024372
Badavath VN, Kumar A, Samanta PK, Maji S, Das A, Blum G et al (2022) Determination of potential inhibitors based on Isatin derivatives against SARS-CoV-2 main protease (m(pro)): a molecular docking, molecular dynamics and structure-activity relationship studies. J Biomol Struct Dyn 40:3110–3128. https://doi.org/10.1080/07391102.2020.1845800
Article CAS PubMed Google Scholar
Anirudhan V, Lee H, Cheng H, Cooper L, Rong L, Targeting (2021) SARS-CoV-2 viral proteases as a therapeutic strategy to treat COVID-19. J Med Virol 93:2722–2734. https://doi.org/10.1002/jmv.26814
Article CAS PubMed PubMed Central Google Scholar
Wang F, Chen C, Tan W, Yang K, Yang H (2016) Structure of main protease from human coronavirus NL63: insights for wide spectrum Anti-Coronavirus drug design. Sci Rep 6:22677. https://doi.org/10.1038/srep22677
Article CAS PubMed PubMed Central Google Scholar
Xiong M, Su H, Zhao W, Xie H, Shao Q, Xu Y (2021) What coronavirus 3 C-like protease tells us: from structure, substrate selectivity, to inhibitor design. Med Res Rev 41:1965–1998. https://doi.org/10.1002/med.21783
Article CAS PubMed PubMed Central Google Scholar
Pillaiyar T, Manickam M, Namasivayam V, Hayashi Y, Jung SH (2016) An overview of severe acute respiratory Syndrome-Coronavirus (SARS-CoV) 3CL protease inhibitors: peptidomimetics and small molecule chemotherapy. J Med Chem 59:6595–6628. https://doi.org/10.1021/acs.jmedchem.5b01461
Article CAS PubMed PubMed Central Google Scholar
Dai W, Zhang B, Jiang XM, Su H, Li J, Zhao Y et al (2020) Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Sci (New York N Y) 368:1331–1335. https://doi.org/10.1126/science.abb4489
Tian HY, Ruan LJ, Yu T, Zheng QF, Chen NH, Wu RB et al (2017) Bufospirostenin A and Bufogargarizin C, steroids with rearranged skeletons from the Toad Bufo bufo gargarizans. J Nat Prod 80:1182–1186. https://doi.org/10.1021/acs.jnatprod.6b01018
Article CAS PubMed Google Scholar
Asrorov AM, Kayumov M, Mukhamedov N, Yashinov A, Mirakhmetova Z, Huang Y et al (2023) Toad venom bufadienolides and bufotoxins: an updated review. Drug Dev Res 84:815–838. https://doi.org/10.1002/ddr.22072
Article CAS PubMed Google Scholar
El-Seedi HR, Yosri N, El-Aarag B, Mahmoud SH, Zayed A, Du M et al (2022) Chemistry and the potential antiviral, anticancer, and Anti-Inflammatory activities of cardiotonic steroids derived from toads. Molecules 27. https://doi.org/10.3390/molecules27196586
Zou D, Wang Q, Chen T, Sang D, Yang T, Wang Y et al (2022) Bufadienolides originated from Toad source and their anti-inflammatory activity. Front Pharmacol 13:1044027. https://doi.org/10.3389/fphar.2022.1044027
Article CAS PubMed PubMed Central Google Scholar
Jin YH, Jeon S, Lee J, Kim S, Jang MS, Park CM et al (2021) Broad spectrum antiviral properties of cardiotonic steroids used as potential therapeutics for emerging coronavirus infections. Pharmaceutics 13. https://doi.org/10.3390/pharmaceutics13111839
Soliev AB, Mirzaakhmedov SY, Tashmukhamedov MS, Kamaev FG, Salikhov SI, Zakirova NI et al (2007) Chemical composition and biological activity of total bufadienolides from the Central-Asian Bufo viridis Toad venom. Pharm Chem J 41:600–604. https://doi.org/10.1007/s11094-008-0024-y
Kayumov M, Mukhamedov N, Ashurov J, Eshimbetov A, Asrorov AM, Yashinov A et al (2025) A new polymorphic form of 3b,11a,14-trihydroxy-5b,14b-bufa-20,22-dienolide (telocinobufagin) and its p300 and NNMT inhibitory activity. J Mol Struct 141503. https://doi.org/10.1016/j.molstruc.2025.141503
Liu Y, Yang X, Gan J, Chen S, Xiao Z-X, Cao Y (2022) CB-Dock2: improved protein–ligand blind Docking by integrating cavity detection, Docking and homologous template fitting. Nucleic Acids Res 50(W159–W64). https://doi.org/10.1093/nar/gkac394. %J Nucleic Acids Research
Yang X, Liu Y, Gan J, Xiao Z-X, Cao Y (2022) FitDock: protein–ligand Docking by template fitting. Brief Bioinform 23. https://doi.org/10.1093/bib/bbac087
Devasia J, Sampath C, Kavita K, Sonam S, Francis J, Mithun R et al (2023) Synthesis, DFT and in Silico Anti-COVID evaluation of novel tetrazole analogues. Polycycl Aromat Compd 43:1941–1956. https://doi.org/10.1080/10406638.2022.2036778
Kneller DW, Phillips G, Weiss KL, Pant S, Zhang Q, O’Neill HM et al (2020) Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography. J Biol Chem 295:17365–17373. https://doi.org/10.1074/jbc.AC120.016154
Article CAS PubMed PubMed Central Google Scholar
Fernandes HS, Sousa SF, Cerqueira NVMD, Store-A (2019) VMD plugin to browse, discover, and install VMD extensions. J Chem Inf Model 59:4519–4523. https://doi.org/10.1021/acs.jcim.9b00739
Article CAS PubMed Google Scholar
MacKerell AD Jr., Banavali N, Foloppe N (2000) Development and current status of the CHARMM force field for nucleic acids. Biopolymers 56:257–265. https://doi.org/10.1002/1097-0282(2000)56:4%3C;257:aid-bip10029%3E;3.0.co;2-w
Article CAS PubMed Google Scholar
Zoete V, Cuendet MA, Grosdidier A, Michielin O (2011) SwissParam: a fast force field generation tool for small organic molecules. J Comput Chem 32:2359–2368. https://doi.org/10.1002/jcc.21816
Article CAS PubMed Google Scholar
Mark P, Nilsson L (2001) Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J Phys Chem A 105:9954–9960. https://doi.org/10.1021/jp003020w
Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J Chem Phys 126:014101. https://doi.org/10.1063/1.2408420
Article CAS PubMed Google Scholar
Parrinello M, Rahman AJ (1981) J.o.A.p. Polymorphic transitions in single crystals: A new molecular dynamics method. 52, 7182–7190
Kumar S, Rosenberg JM, Bouzida D, Swendsen RH, Kollman PA (1992) The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method. J Comput Chem 13:1011–1021
Hub JS, de Groot BL (2006) Does CO2 permeate through aquaporin-1? Biophys J 91:842–848. https://doi.org/10.1529/biophysj.106.081406
Article CAS PubMed PubMed Central Google Scholar
Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7:42717. https://doi.org/10.1038/srep42717
Article PubMed PubMed Central Google Scholar
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settin
Comments (0)