Exploring potential therapeutic candidates against COVID-19: a molecular docking study DOI Creative Commons
S M Taiabul Haque, Sukanta Bhadra,

Nishith Kumar Pal

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 1(1)

Published: Nov. 21, 2024

The COVID-19 pandemic, caused by SARS-CoV-2, has made it urgently necessary to develop effective therapeutic options, and in recent years, computational biological tool assisted achieve this goal. We conducted MD simulations using six SARS-CoV-2 proteins 31 ligands identify possible inhibitors as well evaluate the binding efficiency of them. Post simulation study showed that 6VSB-Dactinomycin complex reveals most stable binding, protein flexibility, robust structural integrity, making a promising model for studies. Our assessed potential antiviral candidates against covid-19 virus experimental method, including flexibility stability twelve docked protein–ligand complexes normal mode analysis (NMA) molecular dynamics (MD) simulations. After simulation, Dactinomycin Ivermectin significant deformability high affinities Spike RNA-dependent RNA polymerase, respectively. Remarkably, greater Helicase protein, but Hesperidin Epigallocatechin gallate (EGCG) exhibited encouraging interactions with Nucleocapsid Main protease. Analysis docking experiments ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) toxicity profiles affinity various drugs key viral proteins. Toxicity major low moderate although Dactinomycin, vitamin-D higher degree toxicity. Carcinogenicity observed Quercetin, Baricitinib, Luteolin, Berberine, Favipiravir while hepatotoxicity was not found case. Although EGCG exhibit potential, more studies are required effectiveness approved such Remdesivir. This integrated approach shows an integration predictions data can help support development adding novel perspectives safety drugs.

Language: Английский

Effects and medical application of plant-origin polyphenols: A narrative review DOI Open Access

G Janigashvili,

I Chkhikvishvili,

L Ratiani

et al.

Bioactive Compounds in Health and Disease - Online ISSN 2574-0334 Print ISSN 2769-2426, Journal Year: 2024, Volume and Issue: 7(8), P. 375 - 385

Published: Aug. 31, 2024

The impact of oxidative stress in the pathogenesis various diseases is well known. Oxidative occurs when there an imbalance between production reactive oxygen species (ROS) and ability a biological system to detoxify these intermediates or repair resulting damage. Polyphenols, diverse group compounds with antioxidant properties, help reduce damage by ROS. They are abundant fruits, vegetables, tea, coffee, wine, other plant-based foods. mechanisms their activity related regulate cellular signaling pathways, metal chelation, mitochondrial protection, while modulating enzyme exhibiting anti-inflammatory effects. Polyphenols can also through ROS scavenging, direct neutralization, enhancing defenses within cells. It has been established that polyphenols derived from plant do not harm metabolism normal cells, but involved metabolic pathways diseased which high redox sensitivity. Incorporating polyphenol-rich foods into diet beneficial for maintaining overall health reducing risk stress-related diseases. Researchers exploring therapeutic potential as dietary supplements functional medical applications. This review discusses origin, structure, benefits, application medicine food industry. Keywords: biologically active compounds, polyphenols, stress, activity, food.

Language: Английский

Citations

1
Exploring potential therapeutic candidates against COVID-19: a molecular docking study DOI Creative Commons
S M Taiabul Haque, Sukanta Bhadra,

Nishith Kumar Pal

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 1(1)

Published: Nov. 21, 2024

The COVID-19 pandemic, caused by SARS-CoV-2, has made it urgently necessary to develop effective therapeutic options, and in recent years, computational biological tool assisted achieve this goal. We conducted MD simulations using six SARS-CoV-2 proteins 31 ligands identify possible inhibitors as well evaluate the binding efficiency of them. Post simulation study showed that 6VSB-Dactinomycin complex reveals most stable binding, protein flexibility, robust structural integrity, making a promising model for studies. Our assessed potential antiviral candidates against covid-19 virus experimental method, including flexibility stability twelve docked protein–ligand complexes normal mode analysis (NMA) molecular dynamics (MD) simulations. After simulation, Dactinomycin Ivermectin significant deformability high affinities Spike RNA-dependent RNA polymerase, respectively. Remarkably, greater Helicase protein, but Hesperidin Epigallocatechin gallate (EGCG) exhibited encouraging interactions with Nucleocapsid Main protease. Analysis docking experiments ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) toxicity profiles affinity various drugs key viral proteins. Toxicity major low moderate although Dactinomycin, vitamin-D higher degree toxicity. Carcinogenicity observed Quercetin, Baricitinib, Luteolin, Berberine, Favipiravir while hepatotoxicity was not found case. Although EGCG exhibit potential, more studies are required effectiveness approved such Remdesivir. This integrated approach shows an integration predictions data can help support development adding novel perspectives safety drugs.

Language: Английский

Citations

0