In Silico Molecular Docking Studies on the Chemical Constituents of Clerodendrum phlomidis for its Cytotoxic Potential against Breast Cancer Markers

Jainab, N. Habeela; Raja, M. K. Mohan Maruga

doi:10.5958/0974-360x.2018.00300.1

Cited by 15 publications

(1 citation statement)

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“…"Cancer is a group of diseases caused by loss of cell cycle control. Cancer is associated with abnormal uncontrolled cell growth" [3]. "Cancer is caused by both external factors (tobacco, chemicals, radiation and infectious organisms) and internal factors (inherited mutations, hormones, immune conditions, and mutations that occur from metabolism).…”

Section: Introductionmentioning

confidence: 99%

In vitro Antimitotic Activity and Molecular Docking Studies of Isolated Compounds from Rhynchosia beddomei

Madhuri

Reddy

2022

JAMPS

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The goal of this work was to use an exquisite combination of phytopharmacological and modern computational tools to examine the anticancer potential of Rhynchosia beddomei. The methanolic extract of Rhynchosia beddomei was screened for in vitro antimitotic activity like Allium cepa root tip assay. Molecular docking was carried out between the Bcl-2 Receptor, VEGFR-2 and bioactive compounds like apigenein, vitexin, isovitexin, quercetin, vicenin, orientin, rutin etc. Extract of Rhynchosia beddomei showed significant antimitotic activity, by decreasing rate of mitosis in comparison to water. Methotrexate (0.1 mg/mL) was used as a standard and shows highest antimitotic activity. Thus, the selected plant displayed significant antimitotic activity by showing good inhibition. Vitexin, rutin and lucenin have demonstrated remarkable binding affinity towards Bcl-2 and biochanin, isovitexin, orientin and apigenin have demonstrated remarkable binding affinity towards VEGFR-2 respectively. Molecular dynamic simulation studies have further confirmed the finding of docking analysis, suggesting that Bcl-2 and VEGFR-2 can act as an attractive molecular target for vitexin, rutin, biochanin, isovitexin, orientin and apigenin respectively.

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Section: Introductionmentioning

confidence: 99%

In vitro Antimitotic Activity and Molecular Docking Studies of Isolated Compounds from Rhynchosia beddomei

Madhuri

Reddy

2022

JAMPS

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Exploring different computational approaches for effective diagnosis of breast cancer

Anuradha.

Bharadvaja

2023

Progress in Biophysics and Molecular Biology

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QSAR of acyl alizarin red biocompound derivatives of Rubia tinctorum roots and its ADMET properties as anti-breast cancer candidates against MMP-9 protein receptor: In Silico study

Alifiansyah,

Herdiansyah,

Pratiwi

et al. 2024

Food systems

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Alizarin is a polycyclic compound isolated from roots of Rubia tinctorum that has potential as a breast anticancer candidate. Increasing anticancer activity can be done through structural modification to produce derivatives in the form of group substitution in the meta position using acyl. The purpose of this work is to forecast the anticancer activity of alizarin and its derivatives on the MMP-9 receptor using. Important biological activity factors will be identified by Quantitative Structure Activity molecular docking Relationship (QSAR) and projected absorption, distribution, metabolism, elimination, and toxicity (ADMET). Using Molegro Virtual Docker (MVD), molecular docking was carried out on the MMP 9 receptor (4WZV.pdb). LogP, Etot, and MR are the physicochemical parameters that are examined in order to produce QSAR. Statistical Package for the Social Science (SPSS) was used for the QSAR analysis. The pkCSM was utilized to determine ADMET prediction. The acyl alizarin derivatives have a lower rerank score than alizarin, according to the docking results so that they are predicted to have more potent anticancer activity. The QSAR analysis's findings indicated that logP and Etot had the greatest effects on the alizarin compound's and its derivatives' activity. The results of the ADMET prediction indicate that acyl alizarin is less harmful and superior to alizarin. Research findings show that it is possible to synthesize acyl alizarin derivatives, especially alizarin octanoate, which will then be tested in vitro or in vivo to determine its anti-breast cancer activity and toxicity.

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In Silico Molecular Docking Studies on the Chemical Constituents of Clerodendrum phlomidis for its Cytotoxic Potential against Breast Cancer Markers

Cited by 15 publications

References 0 publications

In vitro Antimitotic Activity and Molecular Docking Studies of Isolated Compounds from Rhynchosia beddomei

In vitro Antimitotic Activity and Molecular Docking Studies of Isolated Compounds from Rhynchosia beddomei

Exploring different computational approaches for effective diagnosis of breast cancer

QSAR of acyl alizarin red biocompound derivatives of <i>Rubia tinctorum</i> roots and its ADMET properties as anti-breast cancer candidates against MMP-9 protein receptor: <i>In Silico</i> study

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