Β-SITOSTEROL: ISOLATION FROM MUNTINGIA CALABURA LINN BARK EXTRACT, STRUCTURAL ELUCIDATION AND MOLECULAR DOCKING STUDIES AS POTENTIAL INHIBITOR OF SARS-CoV-2 Mpro (COVID-19)

Chaudhari, Rakesh N; Khan, Sharuk L.; Chaudhary, Ravindra S.; Jain, Shirish P.; Sidduqui, Falak A.

doi:10.22159/ajpcr.2020.v13i5.37909

Cited by 34 publications

(28 citation statements)

References 11 publications

(14 reference statements)

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“…The active amino acid residues in the protein were identified and noted using BIOVIA Discovery Studio Visualizer (version-19.1.0.18287) [36]. The complete docking procedure along with ligand preparation and target preparation have been performed as described in the reference article [1]. The recently elucidated structure pre-fusion 2019-nCoV (SARS-CoV-2) spike glycoprotein with a single receptor-binding domain up was obtained from the RCSB Protein Data Bank (PDB ID: 6VSB) which was released on 26 February 2020 (https://www.rcsb.…”

Section: Molecular Docking Studies Of β-Sitosterol With Rbd Of Sars-cov-2 Spike Glycoproteinmentioning

confidence: 99%

“…This article is an extension to our recently published article in Asian Journal of Pharmaceutical and Clinical Research, entitled "Β-Sitosterol: Isolation from Muntingia Calabura Linn. Bark Extract, Structural Elucidation, and Molecular Docking Studies as Potential Inhibitor of SARS-CoV-2 M pro (COVID-19)" [1]. The article describes detailed procedure for the isolation (by Column Chromatography) and structural characterization (by FTIR, UV-Visible Spectroscopy and HPTLC) of β-sitosterol from Muntingia Calabura bark.…”

Section: Introductionmentioning

confidence: 99%

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Beta-Sitosterol: As Immunostimulant, Antioxidant and Inhibitor of SARS-CoV-2 Spike Glycoprotein

2020

Arch Pharmacol Ther

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Potential Inhibitor of SARS-CoV-2 M pro (COVID-19)", we have investigated the role of β-sitosterol as immunostimulant, antioxidant and inhibitory potential against Receptor Binding Domain (RBD) of SARS-CoV-2 Spike Glycoprotein with the aid of molecular docking. There are many studies which reveals the antioxidant and immune boosting role of β-sitosterol especially in viral infection including pneumoniae. This commentary emphasis on further potential of β-sitosterol in treatment of COVID-19 through molecular docking studies. We have targeted RBD of spike glycoprotein and performed molecular docking studies of β-sitosterol to find out its inhibitory potential of SARS-CoV-2. β-sitosterol have showed binding affinity -7.8 kcal/mol with 0 RMSD lower and upper bound. It formed one hydrogen bond with Ala-B:419 with bond length of 2.16A 0 . β-sitosterol has formed five alkyl bonds with Pro-C:384 (5.0A 0 , 4.66A 0 , 5.23A 0 , 4.27A 0 ) and with Lys-C:378 (4.66A 0 ). From present commentary, we have concluded that β-sitosterol can be used to enhance immunity against the SARS-CoV-2 infection as well as to restrict the viral invasion into the host cell through angiotensin converting enzyme-2 (ACE-2) by inhibiting spike glycoprotein. If we can increase the dietary intake of β-sitosterol and other phytosterols it can modulate the immunity which is todays need to face COVID-19.

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Section: Molecular Docking Studies Of β-Sitosterol With Rbd Of Sars-cov-2 Spike Glycoproteinmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Beta-Sitosterol: As Immunostimulant, Antioxidant and Inhibitor of SARS-CoV-2 Spike Glycoprotein

2020

Arch Pharmacol Ther

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“…The crystal structure of 6VSB did not indicate a native ligand. Molecular docking proceeded as described [ [43] , [44] , [45] ] . The interacting amino acid residues in the protein were identified using BIOVIA Discovery Studio Visualizer version 19.1.0.18287 (Dassault Systemes, Paris, France) [ 46 ] .…”

Section: Methodsmentioning

confidence: 99%

Novel pyrimidine-benzimidazole hybrids with antibacterial and antifungal properties and potential inhibition of SARS-CoV-2 main protease and spike glycoprotein

Khan

Kale

Siddiqui

et al. 2021

Digital Chinese Medicine

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Objective The study aimed to synthesize and characterize pyrimidine-linked benzimidazole hybrids, define their antimicrobial and antifungal activities in vitro , and determine their ability to inhibit the main protease and spike glycoprotein of SARS-CoV-2. Methods The ability of the synthesized compounds to inhibit the main protease and spike glycoprotein inhibitory of SARS-CoV-2 was investigated by assessing their mode of binding to the allosteric site of the enzyme using molecular docking. The structures of pyrimidine-linked benzimidazole derivatives synthesized with microwave assistance were confirmed by spectral analysis. Antibacterial and antifungal activities were determined by broth dilution. Results Gram-negative bateria ( Escherichia coli and Pseudomonas aeruginosa ) were more sensitive than gram-positive bateria ( Staphylococcus aureus and Streptococcus pyogenes ) to the derivatives. Candida albicans was sensitive to the derivatives at a minimal inhibitory concentration (MIC) of 250 μg/mL. The novel derivatives had better binding affinity (kcal/mol) than nelfinavir, lopinavir, ivermectin, remdesivir, and favipiravir, which are under investigation as treatment for SARS-CoV-2 infection. Compounds 2c, 2e, and 2g formed four hydrogen bonds with the active cavity of the main protease. Many derivatives had good binding affinity for the RBD of the of SARS-CoV-2 spike glycoprotein with the formation of up to four hydrogen bonds. Conclusion We synthesized novel pyrimidine-linked benzi-midazole derivatives that were potent antimicrobial agents with ability to inhibit the SARS-CoV-2 spike glycoprotein. Understanding the pharmacophore features of the main protease and spike glycoprotein offers much scope for the development of more potent agents. We plan to optimize the properties of the derivatives using models in vivo and in vitro so that they will serve as more effective therapeutic options against bacterial and SARS-CoV-2 infections.

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“…β-Sitosterol is well known for its multiple biological actions and is isolated from n-hexane extract of the M. calabura bark for phytochemical analysis. β-Sitosterol has stronger binding affinity for SARS-CoV-2 Mpro than favipirapir as it interacts with greater number of amino acids and forms more Van-der-waal forces with target molecule (42). In silico analysis demonstrated that the terpenoids bonducellpin D, caesalmin B and the flavonoid 5,7-dimethoxyflavanone-40 -O-beta-d-glucopyranoside have promising binding affinity with Mpro of SARS-CoV-1, SARS-CoV-2 and MERS-CoV with potential values compared with repurposed drugs (43).Other natural metabolites capable of inhibiting the Mpro of SARS-CoV-2 in molecular docking are kaempferol, quercetin, luteolin-7-glucoside, demethoxycurcumin, naringenin, apigenin,7-glucoside, oleuropein, catechin, curcumin, and epigallocatechin.…”

Section: Mpromentioning

confidence: 99%

Are herbal drugs effective in COVID management? A review to demystify the current facts and claims

Beg

Siddiqui

Waghmare

et al. 2020

Preprint

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Amid the SARS‐CoV‐2 pandemic, herbal medicines have received much attention in its evidence-based therapeutics. Scientists across the globe are integrating new research at an unprecedented fast pace for the discovery of novel molecules against this deadly viral disease. Ever since ancient times, phytochemicals have long been used traditionally for the cure of many viral diseases and lately many are being tested for their potential against the viral replications/transcriptions. The unmatched structural diversity of phytoconstituents may prove to be a gold mine for antiviral drug discovery. Many plants like Heteromorpha spp ., Bupleurum spp , Scrophularia scorodonia , Artemisia annua , Pyrrosia lingua , Lycoris radiate , and Lindera agregata have also been reported to have antiviral potential against SARS-CoV. Recently many synthetic molecules like remdesivir, tocilizumab, favipirapir, dexamethasone, glucocorticoid, and hydroxychloroquine etc. have been extensively investigated for their potential against the SARS‐CoV‐2, likewise, various plant-based molecules such as scutellarein, silvestrol, tryptanthrin, saikosaponin B2, quercetin, myricetin, caffeic acid, psoralidin, isobavachalcone, and lectins-griffiths in were also found to be equally effective. Needless to mention that, the herbal medicines are a valuable and powerful source of chemical compounds which need further chemical modifications and appropriate in-vitro and in-vivo testings for establishing their safety and efficacy as potential drugs against the battle with coronavirus pandemic. In this review, we will try to highlight the potential phytochemicals candidates with their possible molecular targets against the SARS‐CoV‐2and demystify the myths behind the purported remedies such as herbal therapies, teas, essential oils, tinctures, and silver products such as colloidal silver that have no scientific evidence to prevent or cure COVID-19. Apart from that, this review will also de-fabricate the surgency of objectionable claims that are continuously reckoning towards the treatment of COVID-19 with hundred per cent surety and are propagated by several herbal firms.

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Β-SITOSTEROL: ISOLATION FROM MUNTINGIA CALABURA LINN BARK EXTRACT, STRUCTURAL ELUCIDATION AND MOLECULAR DOCKING STUDIES AS POTENTIAL INHIBITOR OF SARS-CoV-2 Mpro (COVID-19)

Cited by 34 publications

References 11 publications

Beta-Sitosterol: As Immunostimulant, Antioxidant and Inhibitor of SARS-CoV-2 Spike Glycoprotein

Beta-Sitosterol: As Immunostimulant, Antioxidant and Inhibitor of SARS-CoV-2 Spike Glycoprotein

Novel pyrimidine-benzimidazole hybrids with antibacterial and antifungal properties and potential inhibition of SARS-CoV-2 main protease and spike glycoprotein

Are herbal drugs effective in COVID management? A review to demystify the current facts and claims

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