Vegetos

References

Abdellatiif MH, Ali A, Ali A, Hussien MA (2021) Computational studies by molecular docking of some antiviral drugs with COVID-19 receptors are an approach to medication for COVID-19. Open Chem 19(1):245–264. https://doi.org/10.1515/chem-2021-0024


Alfaroa M, Alfaro I, Ange C (2020) Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthusporrigens: a molecular docking study. Chem Phys Lett 761:138068. https://doi.org/10.1016/j.cplett.2020.138068


Bharadwaj S, Lee KE, Dwivedi VD, Kanga SG (2020) Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations. Life Sci 257:118080. https://doi.org/10.1016/j.lfs.2020.118080


Chakraborty K, ERS Member (2020) ACE2 receptor blockers: a novel therapeutic approach for COVID-19


Dutt P, Roy P (2020) Molecular docking unmasks potent phyto ligands against SARS-CoV-2 Spike glycoprotein, main protease, papain-like protease, and RNA-dependent RNA polymerase. J Biomol Struct Dyn 39:236–244. https://doi.org/10.1080/07391102.2020.1796808


Dwarka D, Agonib C, Mellem JJ, Soliman ME, Baijnath H (2020) Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches. S Afr J Bot 133:273–284. https://doi.org/10.1016/j.sajb.2020.07.035


El-hoshoudy AN (2020) Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation. J Mol Liquids 318:113968. https://doi.org/10.1016/j.molliq.2020.113968


Ferreira LG, Ricardo N, Oliva G, Andricopulo AD (2015) Molecular docking and structure-based drug design strategies. Molecules 20(7):13384–13421. https://doi.org/10.3390/molecules200713384


Garg S, Anand A, Roy A (2020) Molecular docking analysis of selected phytochemicals against SARS-CoV-2 Mpro receptor. Vegetos. https://doi.org/10.1007/s42535-020-00162-1


Kodchakorn K, Poovorawan Y, Suwannakarn K, Kongtawelert P (2020) Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2. J Mol Graph Model 101:107717. https://doi.org/10.1016/j.mgm.2020.107717


Krupanidhi S, Abraham Peele KTC, Venkateswarulu TC, Ayyagari VS, Nazneen-Bobby M, Babu DJ, Venkata-Narayana A, Aishwarya G (2020) Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study. J Biomol Struct Dyn. https://doi.org/10.1080/07391102.2020.1787226


Li D, Luan J, Zhang L (2020) Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors. Biochem Biophys Res Commun 538:72–79. https://doi.org/10.1016/j.bbrc.2020.11.083


Meng X-Y, Zhang H-X, Mezei M, Cui M (2020) Molecular docking: a powerful approach for structure-based drug discovery. Curr Comput Aided Drug Des 7:146–157. https://doi.org/10.2174/157340911795677602


Meyer-Almes F-J (2020) Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: virtual screening and structure based drug design. Comput Biol Chem 88:107351. https://doi.org/10.1016/j.combiolchem.2020.10735


Mohanraj K, Karthikeyan BS, Vivek-Ananth RP, Bharath-Chand RP, Aparna SR, Mangalapandi P, Samal A (2018) IMPPAT: a curated database of Indian Medicinal Plants. Phytochem Therap Sci Rep 8:4329


Ni W, Yang X, Yang D et al (2020) Role of angiotensin-converting enzyme 2 (ACE2) in COVID-19. Crit Care 24(1):422. https://doi.org/10.1186/s13054-020-03120-0


Pall S, Zhmurov A, Baur P et al (2020) Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS. J Chem Phys 153:134110. https://doi.org/10.1063/5.0018516


Salsbury FR (2010) Molecular dynamics simulations of protein dynamics and their relevance to drug discovery. Curr Opin Pharmacol 10:738–744. https://doi.org/10.1016/j.coph.2010.09.016


Shah B, Modi P, Sagar SR, LJ Institute of Pharmacy (2020) In silico studies on therapeutic agents for COVID-19: drug repurposing approach. Life Sci 252:117652–117652. https://doi.org/10.1016/j.ifs.2020.117652


Sharma K, Morla S, Goyal A, Kumar S (2020) Computational guided drug repurposing for targeting 2′-O-ribose methyltransferase of SARS-CoV-2. Life Sci 259:118169. https://doi.org/10.1016/j.ifs.2020.118169


Shawk E, Nada AA, Ibrahim RS (2020) Potential role of medicinal plants and their constituents in the mitigation of SARS-CoV-2: identifying related therapeutic targets using network pharmacology and molecular docking analyses. RSC Adv 47:27961–27983. https://doi.org/10.1039/dora05126h


Shin D, Mukherjee R, Grewe D, Bojkov D, Baek K, Bhattacharya A, Schulz L, Widera M, Mehdipour AR, Tascher G, Geurink PP, Wilhelm A, van der Heden-van-Noort GJ, Schulman B, Cinat J, Hummer G, Ciesek S, Dikic I (2020) Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity. Nature 587:657–662. https://doi.org/10.1038/s41586-020-2601-5


Silva TL, Toffano L, Fernandes JB, das Graças-Fernandes-da-Silva MF, de Sousa LRF, Vieira PC (2020) Mycotoxins from Fusariumproliferatum: new inhibitors of papain-like cysteine proteases. Braz J Microbiol. https://doi.org/10.1007/s42770-020-00256-7


Swain SS, Panda SK, Luyten W (2020) Phytochemicals against SARS-CoV as potential drug leads. Biomed J 44:74–85. https://doi.org/10.1016/j.bj.2020.12.002


Tripathi L, Kumar P, Haneef J, Singh R (2011) Molecular docking softwares: an overview. Curr Bioact Compd 5:160–168. https://doi.org/10.20174/157340709788452019


Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31(2):455–461. https://doi.org/10.1002/jcc.21334


Vardhan S, Sahoo SK (2020) In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoid. Comput Biol Med 124:103936. https://doi.org/10.1016/j.compbiomed.2020.103936


Venkateshana M, Suresha J, Muthu M, Ranjithkumar R (2020) Azaphenantherene derivatives as inhibitor of SARS-CoV-2 Mpro: synthesis, physiochemical, quantum chemical and molecular docking analysis. Chem Dtat Collect. https://doi.org/10.1016/j.moistruc.2020.128741


Yuan SH, Chan S, Hu Z (2017) Using PyMOL as a platform for computational drug design. Comput Mol Sci. 7(2):e1298. https://doi.org/10.1002/wcms.1298


Zhu W, Xu M, Chen CZ, Guo H, Shen M, Hu X, Shinn P, Klumpp-Thomas C, Michael SG, Zheng W (2020) Identification of SARS-CoV-2 3CL protease inhibitors by a quantitative high-throughput screening. ACS Pharmacol Transl Sci 5:1008–1016. https://doi.org/10.1021/acsptsci.0c00108