In silico investigation of black tea components on and #945;-amylase, and #945;-glucosidase and lipase

Mohapatra, Satabdee; Prasad, Alisha; Haque, Farhan; Ray, Sonali; De, Bratati; Ray, Sirsendu Sekhar

doi:10.7324/japs.2015.501207

Cited by 31 publications

(17 citation statements)

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“…4a-p). The non-covalent interactions reported in this present in silico study viz; hydrogen bond, hydrophobic interaction and salt bridge formations, were earlier reported [27][28][29] to provide stability to the protein-ligand complexes and also influence the binding energy values of the ligand in complex with a protein.…”

Section: Resultssupporting

confidence: 61%

In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti-cancer Agents Targeting Vascular Endothelial Growth Factor Receptor-2

et al. 2020

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The role of angiogenesis in cancer pathophysiology cannot be over emphasized as this process aids tumor metastasis via nourishment of nutrient deprived tumors with oxygen and nutrients. Thus, it is pertinent to inhibit this process via the vascular endothelial growth factor receptor 2 (VEGFR-2). Most available anticancer drugs that targets VEGFR-2 exerts promising angiogenic effects but they bare several adverse effects. Hence, the need to uncover novel compounds from plants with less or no toxicity that have high efficacy targeting angiogenesis. In this present work, in silico docking studies was employed to reveal the potentials of bioactive compounds isolated from Raphia taedigera seed oil against VEGFR-2 using axitinib and sorafenib as control. The crystal structure of VEGFR-2 and the compounds were retrieved from protein database and pubchem servers respectively. The compounds were subjected to drug likeness and ADMET screening using Discovery studio 2016 and AdmetSAR server respectively. The docking between the compounds and VEGFR-2 was carried out with the aid of AutoDock Vina and visualization of the molecular interactions were done using PyMOL, LigPlot + and Proteinligand interactions profiler's server. The results showed that 3-Methoxy-2,3-dimethylundec-1-ene scaled through the drug likeness screening. All the compounds show good binding affinities with 4,

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Section: Resultssupporting

confidence: 61%

In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti-cancer Agents Targeting Vascular Endothelial Growth Factor Receptor-2

et al. 2020

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“…Similarly, Mohapatra et al. 61 and Salentin et al. 53 reported that the binding affinity would be higher (binding energy will be lower) if ligand's ability to form hydrophobic interactions with hydrophobic amino acid residues in the binding site is higher.…”

Section: Discussionmentioning

confidence: 97%

In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants

Umar

Josiah

Saliu

et al. 2021

Journal of Taibah University Medical Sciences

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“…The interactions reported in this present in silico study, viz., hydrogen bond, hydrophobic interaction (alkyl and pi-typed bonds), and electrostatic interactions (pi-cation and anion), had been reported [27,35,36] earlier to provide stability to the protein-ligand complexes and also influence the binding energy values of the hit compounds in complex with all the target proteins. Thus, the available facts from the pool of investigated active compounds related to gallic acid, suggest that 3O6G, 4O6G, and ECG may possess the most in silico inhibitory effect against SARS-CoV-2 through a molecular docking technique.…”

Section: Discussionmentioning

confidence: 99%

Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

Umar

Siraj

Ajayi

et al. 2021

Journal of Genetic Engineering and Biotechnology

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Background The World Health Organization has recently declared a new coronavirus disease (COVID-19) a pandemic and a global health emergency. The pressure to produce drugs and vaccines against the ongoing pandemic has resulted in the use of some drugs such as azithromycin, chloroquine (sulfate and phosphate), hydroxychloroquine, dexamethasone, favipiravir, remdesivir, ribavirin, ivermectin, and lopinavir/ritonavir. However, reports from some of the clinical trials with these drugs have proved detrimental on some COVID-19 infected patients with side effects more of which cardiomyopathy, cardiotoxicity, nephrotoxicity, macular retinopathy, and hepatotoxicity have been recently reported. Realizing the need for potent and harmless therapeutic compounds to combat COVID-19, we attempted in this study to find promising therapeutic compounds against the imminent threat of this virus. In this current study, 16 derivatives of gallic acid were docked against five selected non-structural proteins of SARS-COV-2 known to be a good target for finding small molecule inhibitors against the virus, namely, nsp3, nsp5, nsp12, nsp13, and nsp14. All the protein crystal structures and 3D structures of the small molecules (16 gallic acid derivatives and 3 control drugs) were retrieved from the Protein database (PDB) and PubChem server respectively. The compounds with lower binding energy than the control drugs were selected and subjected to pharmacokinetics screening using AdmetSAR server. Results 4-O-(6-galloylglucoside) gave binding energy values of − 8.4, − 6.8, − 8.9, − 9.1, and − 7.5 kcal/mol against Mpro, nsp3, nsp12, nsp13, and nsp15 respectively. Based on the ADMET profile, 4-O-(6-galloylglucoside) was found to be metabolized by the liver and has a very high plasma protein binding. Conclusion The result of this study revealed that 4-O-(6-galloylglucoside) could be a promising inhibitor against these SAR-Cov-2 proteins. However, there is still a need for further molecular dynamic simulation, in vivo and in vitro studies to support these findings.

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In silico investigation of black tea components on and #945;-amylase, and #945;-glucosidase and lipase

Cited by 31 publications

References 0 publications

In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti-cancer Agents Targeting Vascular Endothelial Growth Factor Receptor-2

In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti-cancer Agents Targeting Vascular Endothelial Growth Factor Receptor-2

In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants

Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

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