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doi:10.36721/pjps.2020.33.5.reg.2179-2186.1

Cited by 2 publications

(1 citation statement)

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“…Molecular docking has become a computational technique popularly used in structurebased drug models to anticipate the preferred orientation of even one molecule to another while a small molecule (ligand) and a protein (target) are linked [41][42][43]. It plays a crucial role in natural drug discovery, as it helps to identify potential binding sites, evaluate the affinity of the ligand-protein interaction, and predict the most beneficial ligand binding mode [44][45][46].…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Exploring Securigera securidaca Seeds as a Source of Potential CDK1 Inhibitors: Identification of Hippeastrine and Naringenin as Promising Hit Candidates

et al. 2023

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CDK1 (cyclin dependent kinase 1) is a key regulator of the cell cycle and is frequently dysregulated in cancer, making it a promising target for anticancer therapy. Securigera securidaca L. (S. securidaca) seeds, traditionally used in folk medicine for various ailments including cancer, were examined for their potential as CDK1/Cks2 inhibitors using in silico approaches. A total of 14 phytocompounds was identified in the GC/MS chromatogram, with gingerone being the most abundant at 25.67% and hippeastrine the least at 2%. Major constituents of the essential extract, including gingerol, eugenol, α-curcumene, and gingerol, showed high values and made up 52% of the total content of the volatile extract. Molecular docking and ADMET studies suggested that hippeastrine and naringenin are potential hit candidates against CDK1, exhibiting good drug-like properties and molecular interactions with desirable pharmacokinetic and toxicological characteristics close to dinaciclib. Furthermore, molecular dynamics (MD) simulations showed that both compounds exhibited stable conformations inside the binding site over the 100 ns MD simulation, suggesting they may stabilize the protein structure by reducing the flexibility of the CDK1 backbone. Additionally, MM-PBSA calculations further supported the stability of hippeastrine and naringenin in CDK1 complexes. Overall, these findings suggest that hippeastrine and naringenin are potential hit candidates for CDK1 inhibition, providing valuable insight into their binding and stability within the active site of CDK1. Further investigation of these compounds with in vitro and in vivo assays is warranted to assess their potential as CDK1 inhibitors for cancer therapy.

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Section: Molecular Docking Studiesmentioning

confidence: 99%

Exploring Securigera securidaca Seeds as a Source of Potential CDK1 Inhibitors: Identification of Hippeastrine and Naringenin as Promising Hit Candidates

et al. 2023

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Shedding light on vitamin D: the shared mechanistic and pathophysiological role between hypovitaminosis D and COVID-19 risk factors and complications

Menshawey

Nabeh

2021

Inflammopharmacol

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Severe acute respiratory syndrome coronavirus (SARS-COV-2) is the culprit of the Coronavirus Disease (COVID-19), which has infected approximately 173 million people and killed more than 3.73 million. At risk groups including diabetic and obese patients are more vulnerable to COVID-19-related complications and poor outcomes. Substantial evidence points to hypovitaminosis D as a risk factor for severe disease, the need for ICU, and mortality. 1,25(OH)D, a key regulator of calcium homeostasis, is believed to have various immune-regulatory roles including; promoting anti-inflammatory cytokines, down regulating pro-inflammatory cytokines, dampening entry and replication of SARS-COV-2, and the production of antimicrobial peptides. In addition, there are strong connections which suggest that dysregulated 1,25(OH)D levels play a mechanistic and pathophysiologic role in several disease processes that are shared with COVID-19 including: diabetes, obesity, acute respiratory distress syndrome (ARDS), cytokine storm, and even hypercoagulable states. With evidence continuing to grow for the case that low vitamin D status is a risk factor for COVID-19 disease and poor outcomes, there is a need now to address the public health efforts set in place to minimize infection, such as lock down orders, which may have inadvertently increased hypovitaminosis D in the general population and those already at risk (elderly, obese, and disabled). Moreover, there is a need to address the implications of this evidence and how we may apply the use of cheaply available supplementation, which has yet to overcome the near global concern of hypovitaminosis D. In our review, we exhaustively scope these shared pathophysiologic connections between COVID-19 and hypovitaminosis D.

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Cited by 2 publications

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Exploring Securigera securidaca Seeds as a Source of Potential CDK1 Inhibitors: Identification of Hippeastrine and Naringenin as Promising Hit Candidates

Exploring Securigera securidaca Seeds as a Source of Potential CDK1 Inhibitors: Identification of Hippeastrine and Naringenin as Promising Hit Candidates

Shedding light on vitamin D: the shared mechanistic and pathophysiological role between hypovitaminosis D and COVID-19 risk factors and complications

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