Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection

• DOI: 10.1016/j.envc.2021.100136
• Publication Date: 2021-05-11T09:41:30Z
• Authors: Chandan Dharmashe...; Sushma Pradeep; Shashanka K Prasad; Anisha S Jain; Asad Syed; Kollur Shiva Prasad; Sharanagouda S Patil; Mallikarjun S Bee...; Chandrashekar Sri...; Chandan Shivamallu
• Keywords: Trigonella; ADME; Coronavirus; Pandemic

The outbreak of novel coronavirus strain (Covid-19) with a high pandemic threat has predict grave public health and economic concerns. This virus, originating from the Wuhan region in China spread worldwide affecting millions no registered persuasive targeted therapy. In this paper, we analyze three important proteins encoded by envelope protein 5 × 29, RNA binding nucleocapsid 1SSK, spike glycoprotein 6ACD, for an effective virion accumulation, remdesivir was first drug approved FDA EMA treatment COVID-19 cases that require hospitalization, there is still much controversy about its efficacy also alternative phytochemicals, deoxynojirimycin, trigoneoside IB, octanoic acid. in-silico evaluations were conducted using PyRx virtual screening tools which lead to target based on affinity. Trigoneoside derived Trigonella foenum-graecum (Fenugreek), showed highest affinity stable interaction amino acid residues present active sites Covid-19 proteins. Meanwhile, other two compounds Morus alba (Mulberry) Morinda citrifolia (Noni), as well anti-HIV exhibited good favorable ADME properties. Thereby offering scope validation new therapeutic components their vitro vivo against