Potential COVID-19 Drug from Natural Phenolic Compounds through In Silico Virtual Screening Approach

Rathinavel, Thirumalaisamy; Meganathan, B.; Kumarasamy, Suresh; Ammashi, Subramanian; Thangaswamy, Sangeetha; Ragunathan, Y.; Palanisamy, Suresh

doi:10.33263/briac113.1016110173

Cited by 11 publications

(2 citation statements)

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“…Four of these eight phenolic compounds including ellagic acid, ferulic acid, gallic acid, and kaempferol also resulted in previous studies with no violations and matched the drug-like properties [25]. Similarly, previous studies obtained findings that epicatechin, gentisic acid, and quercetin resulted in no violation, and chlorogenic acid with one violation [26]. Neochlorogenic acid also resulted in one violation of Lipinski's criteria in a previous study [27].…”

Section: Absorption Distribution Excretion Properties Metabolism and ...mentioning

confidence: 53%

Interactions and mechanisms of phenolic compounds with human immunodeficiency virus-1 Tat protein

S. Delos Santos,

A. Santos,

M. Mendoza

2024

IJPHS

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Human immunodeficiency virus remains a serious health threat, with an increase of 24% newly cases globally. Targeting Tat protein is an emerging therapeutic strategy for inhibiting the feedback loop that drives the exponential increase in viral transcription and particle production of the virus. The study aimed to determine the inhibitory potential of phenolic compounds from Ricinus communis L. and Jatropha curcas L., against the Tat C protein using in silico techniques. Phenolic compounds identified from both plants were screened by absorption-distribution-metabolism-excretion (ADME) analysis using drug-likeness prediction. Molecular docking analysis of the compounds with drug-like properties against the receptor and ligand-protein complexes’ analysis and visualization were performed. The results revealed three phenolic compounds with the highest negative binding affinity to the receptor’s active site: ellagic and neochlorogenic acids with - 7.2 kcal/mol and isohemiphloin with -7.3 kcal/mol. The interacting amino acids of the complexes were majorly His13, Lys19, Lys28, Thr64, His65, Gln66, Pro70, Gln72, and Pro73 via non-covalent interactions: hydrogen bonds, hydrophobic, and electrostatic interactions. The identified phenolic compounds provide a core structure that can be candidate for plant-based antiviral drugs development to potentially aiding in the virus’s therapeutic challenge.

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Section: Absorption Distribution Excretion Properties Metabolism and ...mentioning

confidence: 53%

Interactions and mechanisms of phenolic compounds with human immunodeficiency virus-1 Tat protein

S. Delos Santos,

A. Santos,

M. Mendoza

2024

IJPHS

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“…Moreover, among five screened enzymes it has no inhibition against four cytochrome P450 enzymes except CYP_2C9_inhibitior, involved in xenobiotic mechanisms of drug. Ligand bisdemethoxy curcumin (CID5315472) possesses the highest skin permeability score of À2.1161 logkp cm/h and pure water solubility 85.1844 mg/l (Thirumalaisamy et al, 2021). After validating good ligand-target complexes, it is necessary to check the ADME properties of a drug-like ligand compound, for sufficiently high quality to be developed into new medication (Bergstrom & Larsson, 2018;Cook et al, 2014 ).…”

Section: Adme Properties Of Curcumin Derivativesmentioning

confidence: 99%

Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling

Noor

Ikram

Rathinavel³

et al. 2021

Journal of Biomolecular Structure and Dynamics

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The unavailability of vaccine and medicines raised serious issues during COVID-19 pandemic and peoples from different parts of world relied on traditional medicine for their immediate recovery from COVID-19 and it found effective also. The current research aims to target COVID-19 immunological human host receptors i.e. angiotensin-converting enzyme (ACE)-2, interleukin (IL)-1b, IL-6, tumor necrosis factor-alpha (TNF-a) and protease-activated receptor (PAR)-1 using curcumin derivatives to prevent viral infection and control overproduction of early clinical responses of COVID-19. Targeting these host proteins will mitigate the infection and will filter out many complications caused by these proteins in COVID-19 patients. It is proven through computer-aided computational modeling approaches, total 30 compounds of curcumin and its derivatives were chosen. Drug-likeness parameters were calculated for curcumin and its derivatives and 20 curcumin analogs were selected for docking analysis. From docking analysis of 20 curcumin analogs against five chosen human host receptor targets reveals 11 curcumin analogs possess least binding affinity and best interaction at active sites subjected to absorption, distribution, metabolism, excretion (ADME) analysis. Density functional theory (DFT) analysis of five final shortlisted curcumin derivatives was done to show least binding affinity toward chosen host target protein. Molecular dynamics simulation (MDS) was performed to observe behavior and interaction of potential drug hydrazinocurcumin against target proteins ACE-2 and PAR-1. It was performed at 100 nanoseconds and showed satisfactory results. Finally, our investigation reveals that hydrazinocurcumin possesses immunomodulatory and anti-cytokine therapeutic potential against COVID-19 and it can act as COVID-19 warrior drug molecule and promising choice of drug for COVID-19 treatment, however, it needs further in vivo clinical evaluation to commercialize as COVID-19 drug.

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In vitro cancer cell line luminescence‐based validation of anticancer phytocompounds obtained from Leucas biflora against HELA cervical and A549 lung cancer cells

Chitra,

Sureshkumar,

Muraleedharan

et al. 2024

Luminescence

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Current research aims to screen the anticancer prospective of Leucas biflora phytocompounds against apoptotic regulator target protein essential for cancer progression. In gas chromatography–mass spectrometry analysis major phytocompounds such as tetracosahexaene, squalene, phytol, 22‐stigmasten‐3‐one, stigmasterol, fluorene, and 1,4‐dihydro were identified in ethanolic leaf extract of Leucas biflora. In vitro, the free radical scavenging potential of ethanolic leaf extract of Leucas biflora was examined through its DPPH and ABTS radical scavenging potential IC50 value 15.35 and 13.20 μg/ml, respectively. Dose‐dependent cytotoxicity was monitored against both A549 lung cancer and HELA cervical cancer cells. Leucas biflora ethanolic leaf extract highly reduces the cell viability of both HELA and A549 cells in in vitro cytotoxicity assays. Leucas biflora ethanolic extract produces 23.76% and 29.76% viability rates against A549 lung and HELA cervical cancer cell lines, and their IC50 values differ slightly at 95.80 and 90.40 μg/ml, respectively. In molecular docking analysis lung cancer target protein–ligand complex 5Y9T‐16132746 showed a maximum score of −14 kcal/mol by exhibiting stable binding affinity and interactions among all screened complexes. Based on docking score nine phytocompounds from Leucas biflora and two reference standard drugs were chosen for further analysis. Further validation reveals that the fluorene, 1,4‐dihydro possess good ADMET, Bioactivity and density functional theory indices.

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Potential COVID-19 Drug from Natural Phenolic Compounds through In Silico Virtual Screening Approach

Cited by 11 publications

References 0 publications

Interactions and mechanisms of phenolic compounds with human immunodeficiency virus-1 Tat protein

Interactions and mechanisms of phenolic compounds with human immunodeficiency virus-1 Tat protein

Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling

In vitro cancer cell line luminescence‐based validation of anticancer phytocompounds obtained from Leucas biflora against HELA cervical and A549 lung cancer cells

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