In Silico Molecular Modeling and Docking of Apigenin Against the Lung Cancer Cell Proteins

Kasilingam, Tulasi; Elengoe, Asita

doi:10.22159/ajpcr.2018.v11i9.26649

Cited by 3 publications

(1 citation statement)

References 27 publications

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“…The complete sequences of the three ligand models were obtained from PubChem (https://pubchem.ncbi.nlm.nih.gov/) and converted into Protein Data Bank (PDB) format as the structures were in structured data format (Kasilingam & Elengoe, 2018).…”

Section: Preparation Of Ligand Modelsmentioning

confidence: 99%

In silico molecular modelling and docking of allicin, epigallocatechin-3-gallate and gingerol against colon cancer cell proteins

Elengoe

Sebestian

2020

APJMBB

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Globally, colon cancer is the second most common cancer among men and women. There is an urgent need to search for a cure for colon cancer. Phytocomponents have shown to exhibit chemoprevention and chemotherapeutic effects related to colon cancer. Thus, phytocomponents can be used as the lead for new drug discovery. Computational biology approaches such as protein modelling and docking have helped in designing substrate-based drugs. In this study, three dimensional (3-D) models of tumour protein (p53), adenomatous polyposis coli (APC) and epidermal growth factor receptor (EGFR) were built using SWISS-MODEL; and their interaction with allicin, epigallocatechin-3-gallate and gingerol through blind docking were evaluated using BSP-SLIM server. These three target proteins are from colon cancer. Physiochemical characters of protein models were assessed through ExPASy’s ProtParam tool. Moreover, the protein structures were validated using PROCHECK, ProQ, ERRAT and VERIFY 3D servers. The protein models’ scores were within normal range. It also showed that the protein models were stable to proceed with the docking approach. Finally, the protein structures (target proteins) were docked successfully with allicin, epigallocatechin-3-gallate and gingerol (phytocomponent). The protein models had a strong interaction with the phytocomponents due to their good binding scores. The best docking scores of the protein-phytocomponent complexes (p53-allicin, APC-Epigallocatechin-3-Gallate and EGFR-gingerol) were 4.968, 6.490, and 6.034, respectively. Protein p53 had the strongest interaction with allicin due to its lowest binding score among all the protein-plant compound complexes. Thus, the results of this study can be used to design and develop a more powerful structure-based drug.

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Section: Preparation Of Ligand Modelsmentioning

confidence: 99%

In silico molecular modelling and docking of allicin, epigallocatechin-3-gallate and gingerol against colon cancer cell proteins

Elengoe

Sebestian

2020

APJMBB

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In SilicoMolecular Modeling and Docking Analysis in Lung Cancer Cell Proteins

Sritharan

Elengoe

2022

The Internet of Medical Things (IoMT)

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Chemopreventive Agents from Nature: A Review of Apigenin, Rosmarinic Acid, and Thymoquinone

Abutayeh,

Altah,

Mehdawi

et al. 2024

CIMB

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Cancer, a major challenge to global health and healthcare systems, requires the study of alternative and supportive treatments due to the limitations of conventional therapies. This review examines the chemopreventive potential of three natural compounds: rosmarinic acid, apigenin, and thymoquinone. Derived from various plants, these compounds have demonstrated promising chemopreventive properties in in vitro, in vivo, and in silico studies. Specifically, they have been shown to inhibit cancer cell growth, induce apoptosis, and modulate key signaling pathways involved in cancer progression. The aim of this review is to provide a comprehensive overview of the current research on these phytochemicals, elucidating their mechanisms of action, therapeutic efficacy, and potential as adjuncts to traditional cancer therapies. This information serves as a valuable resource for researchers and healthcare providers interested in expanding their knowledge within the field of alternative cancer therapies.

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In Silico Molecular Modeling and Docking of Apigenin Against the Lung Cancer Cell Proteins

Cited by 3 publications

References 27 publications

In silico molecular modelling and docking of allicin, epigallocatechin-3-gallate and gingerol against colon cancer cell proteins

In silico molecular modelling and docking of allicin, epigallocatechin-3-gallate and gingerol against colon cancer cell proteins

In SilicoMolecular Modeling and Docking Analysis in Lung Cancer Cell Proteins

Chemopreventive Agents from Nature: A Review of Apigenin, Rosmarinic Acid, and Thymoquinone

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