Prediction and Analysis of Ligands against Estrogen Related Receptor Alpha

Chitrala, Kumaraswamy Naidu; Suneetha, Y.

doi:10.7314/apjcp.2013.14.4.2371

Cited by 5 publications

(3 citation statements)

References 35 publications

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“…In order to identify such compounds, Chitrala et al. ( 96 ) used a library from KEGG COMPOUNDS, containing an ensemble of metabolic compounds, pharmaceutical and environmental compounds. This library was pre-filtered to select 8 compounds presenting a similarity score greater than 0.3 with an antagonist compound co-cristallized into the ERRα binding site.…”

Section: Studied Nuclear Receptorsmentioning

confidence: 99%

Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns

et al. 2022

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Being in the center of both therapeutic and toxicological concerns, NRs are widely studied for drug discovery application but also to unravel the potential toxicity of environmental compounds such as pesticides, cosmetics or additives. High throughput screening campaigns (HTS) are largely used to detect compounds able to interact with this protein family for both therapeutic and toxicological purposes. These methods lead to a large amount of data requiring the use of computational approaches for a robust and correct analysis and interpretation. The output data can be used to build predictive models to forecast the behavior of new chemicals based on their in vitro activities. This atrticle is a review of the studies published in the last decade and dedicated to NR ligands in silico prediction for both therapeutic and toxicological purposes. Over 100 articles concerning 14 NR subfamilies were carefully read and analyzed in order to retrieve the most commonly used computational methods to develop predictive models, to retrieve the databases deployed in the model building process and to pinpoint some of the limitations they faced.

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Section: Studied Nuclear Receptorsmentioning

confidence: 99%

Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns

et al. 2022

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“…[22] The aberrant expression of Estrogen Receptor α-positive particularly affects around 70% of primary breast cancer patients is one of the key causes of breast cancer. [23,24] Research findings reveal the overexpression of the VEGFR-2 receptor in breast cancer, which is responsible for angiogenesis. [25,26] As an outcome, treating breast cancer by targeting ER-α and VEGFR-2 in malignant cells might be beneficial.…”

Section: Docking Studymentioning

confidence: 99%

Design, Synthesis and Molecular Docking Study of N-Heterocyclic Chalcone Derivatives as an Anticancer Agents.

Fegade¹,

Jadhav²

2022

Int. J. Pharm. Sci. Drug Res.

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The Claisen-Schmidt condensation of 4-(aryl)-aminobenzaldehyde and 2-hydroxyacetophenone resulted in a new series of heterocyclic chalcone (4a-4g) derivatives. Nucleophilic aromatic substitution (SNAr) of 4-fluorobenzaldehyde with heterocycle amines by ultrasonication in the presence of a base and polar aprotic solvent yielde 4-(aryl)-aminobenzaldehydes. Spectral investigations were used to establish the structures of synthesized compounds. The in vitro anti-cancer activity of the synthesized derivative was evaluated against MCF-7 (breast cancer) cells by SRB assay. Compounds 4c, 4b, and 4c have a high affinity for the ER receptor binding site, whereas compounds 4c and 4g have a moderate affinity for the VEGER-2 receptor. The GI50 value of 4c ((E)-1-(2-hydroxyphenyl)-3-(4-(4-methylpiperazin-1-yl)-phenyl) prop-2-en-1-one) was 44.6 uM, while the GI50 value of all other derivatives was greater than 80 uM. These findings lay the groundwork for additional research into the combination's potential uses in cancer therapy.

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“…Furthermore, drug-likeness on the basis of "Lipinski's Rule of Five" and ADMET (absorption, distribution, metabolism, elimination, toxicity) have been recently set as a criterion for protein-drug designed trend. The high throughput virtual screening are extensively used to reduce cost and time of drug discovery (Chitrala and Yeguvapalli, 2013). It is significant that ERα plays role in breast cancer diagnosis, treatment, and prognosis.…”

Section: Binding Affinity Of Erα and Its Ligandsmentioning

confidence: 99%

Sequence to Structure Approach of Estrogen Receptor Alpha and Ligand Interactions

Chamkasem

Toniti²

2015

Asian Pacific Journal of Cancer Prevention

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Estrogen receptors (ERs) are members of 7-transmembrane receptors such as steroid hormone receptor subfamily, G protein coupled receptor family, and nuclear hormone receptor superfamily. The amino acid sequences are different in types and depend on species (Kumar and Thompson, 1999;Kumar et al., 2011). There are two subtypes of estrogen receptor; ERα and ERβ (Kuiper et al., 1997;Barkhem et al., 1998). The genes encoding ERs located on different chromosomes, which are species specific. For example, ERα locates on chromosome 6th and ERβ on chromosome 14th in humans. In mice, ERα are on the 10th and ERβ on the 12th whereas ERα locates on the 1st and ERβ on the 6th in rats. ERα are on the 1st and ERβ on the 2nd in dog comparison to ERα on B2 and ERβ on B3 in cat.ERs consist of 5 domains; 1) N-terminal domain (NTD), 2) DNA binding domain (DBD), 3) Hinge region, 4) Ligand binding domain (LBD), and 5) Agonistantagonist distinct (C-terminal domain) (Lewis et al., 2002;Kumar et al., 2011). ERs-ligands interaction are attributed to changing LBD conformation. The binding affinity is calculated by measurement of the strength of the interaction between LBD and such ligands via

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Prediction and Analysis of Ligands against Estrogen Related Receptor Alpha

Cited by 5 publications

References 35 publications

Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns

Review of in silico studies dedicated to the nuclear receptor family: Therapeutic prospects and toxicological concerns

Design, Synthesis and Molecular Docking Study of N-Heterocyclic Chalcone Derivatives as an Anticancer Agents.

Sequence to Structure Approach of Estrogen Receptor Alpha and Ligand Interactions

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