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Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation.

ABSTRACT: COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (Mpro). Mpro is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blockers have got wider attention, in addition to S-protein and Mpro modulators as potential therapeutics for COVID-19. So far, no specific drugs have shown promising therapeutic potential against COVID-19. The current study was undertaken to evaluate the therapeutic potential of traditional medicinal plants against COVID-19. The bioactives from the medicinal plants, along with standard drugs, were screened for their binding against S-protein, Mpro and ACE2 targets using molecular docking followed by molecular dynamics. Based on the higher binding affinity compared with standard drugs, bioactives were selected and further analyzed for their pharmacological properties such as drug-likeness, ADME/T-test, biological activities using in silico tools. The binding energies of several bioactives analyzed with target proteins were relatively comparable and even better than the standard drugs. Based on Lipinski factors and lower binding energies, seven bioactives were further analyzed for their pharmacological and biological characteristics. The selected bioactives were found to have lower toxicity with a higher GI absorption rate and potent anti-inflammatory and anti-viral activities against targets of COVID-19. Therefore, the bioactives from these medicinal plants can be further developed as phytopharmaceuticals for the effective treatment of COVID-19.

SUBMITTER: Mondal P

PROVIDER: S-EPMC7651333 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation.

Mondal Priya P Natesh Jagadish J Abdul Salam Abdul Ajees AA Thiyagarajan Saravanamuthu S Meeran Syed Musthapa SM

Journal of biomolecular structure & dynamics 20201105 6

COVID-19 is an infectious pandemic caused by the SARS-CoV-2 virus. The critical components of SARS-CoV-2 are the spike protein (S-protein) and the main protease (M<sup>pro</sup>). M<sup>pro</sup> is required for the maturation of the various polyproteins involved in replication and transcription. S-protein helps the SARS-CoV-2 to enter the host cells through the angiotensin-converting enzyme 2 (ACE2). Since ACE2 is required for the binding of SARS-CoV-2 on the host cells, ACE2 inhibitors and blo ...[more]

PMID: 33150860

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Project description:Myanmar has a rich pool of, but less known, medicinal plants with traditional knowledge. In this study, we aimed to investigate the inhibitory activity of traditional Myanmar medicinal plants against the type III secretion system (T3SS) of Salmonella enterica serovar Typhimurium UK-1 ?8956 and the intestinal disease-caused by microbes including S. enterica serovar Typhimurium UK-1 ?8956, Proteusbacillus vulgaris CPCC 160013, Escherichia coli CICC 10003, and Staphylococcus aureus ATCC 25923. The EtOH extracts of 93 samples were used to screen the inhibitory activities against the secretion of T3SS effector proteins SipA/B/C/D of S. enterica and the antibacterial activity against S. enterica, P. vulgaris, E. coli, and S. aureus. Out of 71 crude drugs traditionally used, 18 were proofed to be effective either on the growth inhibition of tested bacteria and/or as inhibitors for the T3SS. The EtOH extracts of five plants, Luvunga scandens (Roxb.) Buch.-Ham. ex Wight & Arn. (My7), Myrica nagi Thunb. (My11), Terminalia citrina Roxb. ex Fleming (My21), Thymus vulgaris L. (My49), and Cinnamomum bejolghota (Buch.-Ham.) Sweet (My104), showed potent inhibitory activities against the secretion of T3SS proteins SipA/B/C/D of S. enterica serovar Typhimurium UK-1 ? 8956. Mansonia gagei J.R.Drumm (My3) and Mesua ferrea (Roxb.) L. (My10) showed strong antibacterial activities against P. vulgaris and S. aureus. This study provided the first scientific evidence of T3SS prohibiting and antibacterial properties for the traditional knowledge in Myanmar of using plants as medicines for treating infections and gastrointestinal disease. Further researches are proposed to discover the active chemical compounds and mechanism of L. scandens (Roxb.) Buch.-Ham. ex Wight & Arn, M. nagi Thunb., T. citrina Roxb. ex Fleming, T. vulgaris L., and C. bejolghota (Buch.-Ham.) Sweet as antivirulence drugs and the potential of M. gagei J.R.Drumm and M. ferrea L. as new broad spectrum plant antibiotics.

Project description:BackgroundThere are handful hypothesis-driven ethnobotanical studies in Nepal. In this study, we tested the non-random medicinal plant selection hypothesis using national- and community-level datasets through three different types of regression: linear model with raw data, linear model with log-transformed data and negative binomial model.MethodsFor each of these model, we identified over-utilized families as those with highest positive Studentized residuals and underutilized families with highest negative Studentized residuals. The national-level data were collected from online databases and available literature while the community-level data were collected from Baitadi and Darchula districts.ResultsBoth dataset showed larger variance (national dataset mean 6.51 < variance 156.31, community dataset mean 1.16 < variance 2.38). All three types of regression were important to determine the medicinal plant species selection and use differences among the total plant families, although negative binomial regression was most useful. The negative binomial showed a positive nonlinear relationship between total plant family size and number of medicinal species per family for the national dataset (β1 = 0.0160 ± 0.0009, Z1 = 16.59, p < 0.00001, AIC1 = 1181), and with similar slope and stronger performance for the community dataset (β2 = 0.1747 ± 0.0199, Z2 = 8.76, p < 0.00001, AIC2 = 270.78). Moraceae and Euphorbiaceae were found over-utilized while Rosaceae, Cyperaceae and Caryophyllaceae were recorded as underutilized.ConclusionsAs our datasets showed larger variance, negative binomial regression was found the most useful for testing non-random medicinal plant selection hypothesis. The predictions made by non-random selection of medicinal plants hypothesis holds true for community-level studies. The identification of over-utilized families is the first step toward sustainable conservation of plant resources and it provides a baseline for pharmacological research that might be leading to drug discovery.

Dataset Information

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation.

Publications

Traditional medicinal plants against replication, maturation and transmission targets of SARS-CoV-2: computational investigation.

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