Molecular Docking Studies of Phytoconstituents Identified in Crocus sativus, Curcuma longa, Cassia occidentalis and Moringa oleifera on Thymidylate Synthase  and ndash; An Enzyme Target for Anti-Cancer Activity

Heble, Nikitha K.; Mavillapalli, Rishitha Chowdary; Selvaraj, Ramesh K.; Jeyabalan, Srikanth

doi:10.7324/japs.2016.601218

Cited by 17 publications

(11 citation statements)

References 14 publications

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“…The greater volume cavity created by MVD was preferred for the binding site. The ligands were docked with TMPRSS2 protein model and the finest poses were selected based on the dock scores [27]. The values for scoring functions and energies were calculated in Dock score, Rerank score, and MolDock score [28].…”

Section: Scoresmentioning

confidence: 99%

In Silico Study of Curcumin and Folic Acid as Potent Inhibitors of Human Transmembrane Protease Serine 2 in the Treatment of COVID-19

Motohashi

Venugopalan

Gollapudi

2020

INNOSC Theranostics and Pharmacological Sciences

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Background. Human transmembrane protease 2 (TMPRSS2) protein is essential for priming spike protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in association with human angiotensin-converting enzyme 2 (ACE2) surface receptor to facilitate viral invasion into host human cell through ACE2 receptor. Impeding TMPRSS2 protein activity is currently a preferred choice of the treatment of coronavirus disease 2019 (COVID-19) which is caused by SARS-CoV-2. Curcumin and folic acid are potential candidates for inhibiting TMPRSS2. Objective. The present study aimed to demonstrate the inhibitory activities of curcumin and folic acid, along with known human serine protease inhibitors such as nafamostat and camostat, on TMPRSS2. Methods. Curcumin and folic acid, along with nafamostat and camostat, were docked on a modeled human TMPRSS2 protein 3D structure. Nafamostat and curcumin interactions with targeted TMPRSS2 protein were identical whereas camostat and folic acid displayed similar interactions. Results. The hydrogen bond (H-bond) energies of docked curcumin, folic acid, nafamostat, and camostat were −19.86 kJ/mol, −17.63 kJ/mol, −10.53 kJ/mol, and −14.41 kJ/mol, respectively. Higher H-bond energies could strengthen protein-ligand interactions. Our results showed binding site similarities between curcumin and nafamostat as well as folic acid and camostat. Conclusion. The current in silico simulation suggested that curcumin and folic acid displayed binding poses with TMPRSS2 which are similar to nafamostat and camostat. Therefore, curcumin and folic acid could emerge as potential drug candidates to control COVID-19.

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Section: Scoresmentioning

confidence: 99%

In Silico Study of Curcumin and Folic Acid as Potent Inhibitors of Human Transmembrane Protease Serine 2 in the Treatment of COVID-19

Motohashi

Venugopalan

Gollapudi

2020

INNOSC Theranostics and Pharmacological Sciences

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“…Inhibitory effects of Narcissin were reported against 6W63, the main protease inhibitor [22]. Narcissoside is found 23 and Hbond -6.100. Therefore, Narcissin and Apigenin showed potent inhibitory effect on 6XBG, 4P16 and 4KR0 which is greater than that of Remdesivir.…”

Section: Resultsmentioning

confidence: 96%

“…In practice, MVD software uses two scoring functions: The MolDock score and the ReRank score, where the MolDock score is an E score (docking scoring function) defined as: E score = E inter + E intra. E inter: Sum of ligand-protein interaction energy, ligand-water interaction energy and ligand-cofactor interaction energy [23].…”

Section: Parameters For Scoring Functionsmentioning

confidence: 99%

In Silico Identification of Apigenin and Narcissin (Food-Flavonoids) as Potential Targets Against SARS-CoV-2 Viral Proteins: Comparison with the Effect of Remdesivir

Ayissi¹,

Rt²,

Fewou³

2021

J Clin Anesth Pain Manag

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“…Remdesivir as standard drug was selected from the drug bank in .sdf format from Pubchem. The comparative antiviral activity of the phytoconstituents of ve herbal plants is analyzed by docking and binding energy 18 .…”

Section: Methods Molecular Dockingmentioning

confidence: 99%

In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

Fitriani

Utami²,

Zikri

et al. 2020

Preprint

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Background Coronavirus disease 2019 (COVID-19) is caused by infection with severe acute respiratory syndrome coronavirus 2. COVID-19 has devastating effects on people in all countries and getting worse. We aim to investigate an in-silico docking analysis of phytochemical compounds from medicinal plants that used to combat inhibition of the COVID-19 pathway. There are several phytochemicals in medicinal plants, however, the mechanism of bioactive compounds remains unclear. These results are obtained from in silico research provide further information to support the inhibition of several phytochemicals. Methods Molecular docking used to determine the best potential COVID-19 M pro inhibitor from several bioactive compounds in Moringa oleifera, Allium cepa, Cocos nucifera, Psidium guajava, and Eucalyptus globulus. Molecular docking was conducted and scored by comparison with standard drugs remdesivir. ADME properties of selected ligands were evaluated using the Lipinski Rule. The interaction mechanism of the most recommended compound predicted using the STITCH database. Results There was no recommended compound in Moringa oleifera as a potential inhibitor for COVID-19. Oleanolic acid in Allium cepa, α-tocotrienol in Cocos nucifera, asiatic acid in Psidium guajava and culinoside in Eucalyptus globulus were the most recommended compound in each medicinal plant. Oleanolic acid was reported to exhibit anti-COVID-19 activity with binding energy was − 9.20 kcal/mol. This score was better than remdesivir as standard drug. Oleanolic acid interacted through the hydrogen bond with HIS41, THR25, CYS44, GLU166. Oleanolic acid binding with CASP-3, CASP-9, and XIAP signaling pathway. Conclusions Oleanolic acid in Allium cepa found as a potential inhibitor of COVID-19 M-pro that should be examined in future studies. These results suggest that oleanolic acid may be useful in COVID-19 treatment.

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Molecular Docking Studies of Phytoconstituents Identified in Crocus sativus, Curcuma longa, Cassia occidentalis and Moringa oleifera on Thymidylate Synthase and ndash; An Enzyme Target for Anti-Cancer Activity

Cited by 17 publications

References 14 publications

In Silico Study of Curcumin and Folic Acid as Potent Inhibitors of Human Transmembrane Protease Serine 2 in the Treatment of COVID-19

In Silico Study of Curcumin and Folic Acid as Potent Inhibitors of Human Transmembrane Protease Serine 2 in the Treatment of COVID-19

In Silico Identification of Apigenin and Narcissin (Food-Flavonoids) as Potential Targets Against SARS-CoV-2 Viral Proteins: Comparison with the Effect of Remdesivir

In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

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