Computational Prediction of Cassia angustifolia Compounds as a potential Drug Agents against Main Protease of SARS-nCov2
Abstract
Background: In November-December 2019, a plethora of pneumonia like cases were reported in Wuhan, China. After some time, the causative agent of this ailment was identified and named as a novel coronavirus 2. This novel virus spread over the world with no time and declared as pandemic by WHO. To develop antiviral drugs, different clinically used drugs were used as a trial but went in vain. In the current study, we choose an herb with already known therapeutic effects to check its antiviral properties against this virus too.
Methods: Cassia angustifolia is a well-known herb for pharmaceutical industries as its different compounds are already used in different medicines. Here we performed molecular docking of main compounds of Cassia angustifolia against the main protease of SARS-nCoV2 and were compared with different drugs that are already being used on commercial bases to obtain the lowest energy complex. Auto-Dock vina and its packages were used for molecular docking of SARS-nCov2.
Results: Molecular docking of Cassia angustifolia compounds represent very promising binding energies complexes, e.g., Sennoside B gives -9.05kcal/mol and Aloe-Emodin give -4 Kcal/mol of energy against the main protease of coronavirus. In contrast, a couple of commercially used antiviral drugs were also evaluated against the selected protein of coronavirus e.g., Hydroxychloroquine and Ribavirin complexes appeared with -5.2 Kcal/mol and -6.3 Kcal/mol of energy respectively.
Conclusion: Many compounds of Cassia angustifolia showed the promising energy complexes even better than the commercially used antiviral drugs e.g., Sennoside B which has the best energies against main protease of coronavirus. Further, in-vivo and in-vitro studies are needed to validate this hypothesis with advanced MD simulations and wet-lab experimentations.
Keywords: Molecular docking; 6LU7; Auto-Dock Vina; SARS-nCov2
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Singhal T. A review of coronavirus disease-2019 (COVID-19). The Indian Journal of Pediatrics, (2020); 1-6.
Li Y, Liu X, Guo L, Li J, Zhong D, et al. Traditional Chinese herbal medicine for treating novel coronavirus (COVID-19) pneumonia: protocol for a systematic review and meta-analysis. Systematic reviews, (2020); 91-6.
Ahmed SI, Hayat MQ, Tahir M, Mansoor Q, Ismail M, et al. Pharmacologically active flavonoids from the anticancer, antioxidant and antimicrobial extracts of Cassia angustifolia Vahl. BMC complementary and alternative medicine, (2016); 16(1): 460.
Osman N, Jambi E, Aseri N. Assessment of antidiabetic and antioxidant activities of Cassia angustifolia and Feoniculum vulgare in diabetic rats. International Journal of Pharmaceutical Research & Allied Sciences, (2017); 6(2).
Yuniarto A, Sukandar EY, Fidrianny I, Setiawan F, Ketut I. Antiobesity, Antidiabetic and Antioxidant Activities of Senna (Senna alexandrina Mill.) and Pomegranate (Punica granatum L.) Leaves Extracts and Its Fractions. International Journal of Pharmaceutical and Phytopharmacological Research (eIJPPR), (2018); 8(3): 18-24.
Ferner RE, Aronson JK (2020) Chloroquine and hydroxychloroquine in covid-19. British Medical Journal Publishing Group.
Grein J, Ohmagari N, Shin D, Diaz G, Asperges E, et al. Compassionate use of remdesivir for patients with severe Covid-19. (2020); 382(24): 2327-2336.
Wu Q, Wang Z, Fu M, Tang L, He Y, et al. Chemical constituents from the leaves of Cassia angustifolia. Zhong yao cai= Zhongyaocai= Journal of Chinese medicinal materials, (2007); 30(10): 1250-1252.
Al-Marzoqi AH, Hadi MY, Hameed IH. Determination of metabolites products by Cassia angustifolia and evaluate antimicobial activity. Journal of Pharmacognosy and Phytotherapy, (2016); 8(2): 25-48.
Lipinski CAJDDTT. Lead-and drug-like compounds: the rule-of-five revolution. (2004); 1(4): 337-341.
Pollastri MPJCpip. Overview on the Rule of Five. (2010); 49(1): 9.12. 11-19.12. 18.
Seeliger D, de Groot BLJJoc-amd. Ligand docking and binding site analysis with PyMOL and Autodock/Vina. (2010); 24(5): 417-422.
DOI: http://dx.doi.org/10.62940/als.v9i1.1056
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