Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents

Prabhavathi, H; Dasegowda, K. R.; Renukananda, K. H.; Karunakar, Prashantha; Lingaraju, K.; Naika, H. Raja

doi:10.1080/07391102.2020.1861982

Cited by 32 publications

(13 citation statements)

References 23 publications

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“…A comparison with the previous literature reveals that complex E binds with similar key amino acid residues in the active site of the HER2 target [91]. Based on obtained results, it is deduced that presence of germanium element (B 15 GeN 16 ) is effectively crucial in binding interaction between the complex and binding pocket of HER2 receptor and it can lead to the possibility of improving the antitumor activity [92][93][94][95][96][97][98][99]. As a result, noncovalent interactions including hydrogen bond and hydrophobic interaction play significant role in occupation of active site of the target [100].…”

Section: Molecular Dockingmentioning

confidence: 79%

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Hachem

Opulencia

Abdelbasset

et al. 2022

Journal of Molecular Liquids

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Section: Molecular Dockingmentioning

confidence: 79%

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Hachem

Opulencia

Abdelbasset

et al. 2022

Journal of Molecular Liquids

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“…The human epidermal growth factor receptor (EGFR) is involved in the occurrence, development and metastasis of lung cancer, and EGFR inhibitor molecules have been described as having therapeutic potential. [41,42] Mutations in EGFR are a major cause of non-small cell lung cancer (NSCLC) and the specific small molecule inhibitors erlotinib and gefitinib have been developed to target EGFR. However, resistance to these molecules poses significant limitations to their use.…”

Section: Resultsmentioning

confidence: 99%

Design, Synthesis and Cytotoxicity Evaluation of Novel Indole Derivatives of Panaxadiol

Han

Miao

et al. 2022

Chemistry & Biodiversity

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Based on the well‐known cytotoxicity of indole compounds, we used the ‘Fisher indole synthesis’ method to introduce appropriately substituted indole rings into panaxadiol (PD), generating eighteen novel Panaxadiol indole derivatives. Six human cancer cell lines (A549, HepG‐2, HCT‐116, SGC‐7901, MDA‐MB‐231, PC‐3 cells) and one normal ovarian cell lines (IOSE144) were designed to evaluate the anti‐proliferative activity of the PD derivatives. The results showed that the majority of PD derivatives showed enhanced anti‐proliferative activity, when compared with PD, with P‐Methylindolo‐PD exhibiting the highest cytotoxicity. In A549 cells, IC50 value was 5.01±0.87 μM, which is roughly 12 times higher than the activity of PD and 5 times that of 5‐FU. Moreover, cell morphology analysis and Annexin V‐FITC/PI assays exhibited that P‐Methylindolo‐PD could induce A549 cell apoptosis (55.7 % of apoptotic cells at 20 μM). Moreover, molecular docking experiments were performed to explore the molecular mechanism underlining the binding of P‐Methylindolo‐PD to the active site of EGFR. The results support that P‐Methylindolo‐PD might be a promising lead compound for further studies.

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“…The tripeptide also formed carbon hydrogen bond with Gly-521 multi-targeted studies. These types of studies have shown that drug therapy is more effective (12,18). Apart from breast cancer studies, HER2 is also prominent in other cancer types.…”

Section: Estrogen Receptor (Pdb Id: 1a52)mentioning

confidence: 99%

“…Other important receptors in breast cancer are epidermal growth factor receptor (EGFR/HER1) and epidermal growth factor receptor 2 (EGFR2/HER2) (2,9,10). Overexpression of EGFR is also observed in breast cancer (11) and affects cell signaling and play a role in oncogenesis (12). In ER-, PR-and HER2-breast cancer (triple negative breast cancer) studies, EGFR level was found to be increased.…”

mentioning

confidence: 99%

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Interaction of GHK Tripeptide with Receptors Targeted in Some Cancer Studies: A Theoretical Approach with Molecular Docking

BIÇAK,

GUNDUZ

2023

Hittite Journal of Science and Engineering

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Cancer, defined as the uncontrolled growth and proliferation of cells, is a serious disease seen in many people around the world. For this reason, a lot of work has been done and continues to be done by scientists for the diagnosis and treatment of cancer. It is known that various receptors are targeted in studies on cancers. In this study, ER, PR, EGFR and HER2 receptors, which are among the most frequently used target receptors, were selected. GHK is a tripeptide that has important benefits such as increasing cancer resistance and reversing cancer cells. In this study, the complex structures formed by the most commonly used target receptors (ER, PR, EGFR and HER2) and the GHK tripeptide were examined. These complex structures were obtained by molecular docking method that is a molecular modeling method used to predict how a receptor interacts with small molecules. As a result of the study, binding affinities, close interactions, and interaction types of GHK and receptors were determined, and interaction profiles with various drugs (such as tamoxifen, erlotinib and neratinib) in the literature were examined comparatively. In the light of the findings obtained in the studies, it was determined that the GHK tripeptide gave similar interaction profiles with the drugs used in cancer treatment.

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Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents

Cited by 32 publications

References 23 publications

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Design, Synthesis and Cytotoxicity Evaluation of Novel Indole Derivatives of Panaxadiol

Interaction of GHK Tripeptide with Receptors Targeted in Some Cancer Studies: A Theoretical Approach with Molecular Docking

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