Molecular Docking; future of Medicinal Research

Ahuja, Sahil; Deep, Pragya; Shravani, .; Nair, Saranya; Sambhyal, Sneha; Mishra, Deependra; Pandey, Chetan; Manchanda, Preet; Krishma, .; Dee, Akash; Kumar, Lamha; Gwalia, Parveen; Arora, Raman; Singh, Rajesh; Attri, Shubham; Singh, Deepika Kumari; Areeba, .; Gupta, Manju Lata; Chopra, Vivek S.

doi:10.53550/eec.2022.v28i01s.018

Cited by 3 publications

(2 citation statements)

References 14 publications

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“…The use and application of computational methods have facilitated the proliferation of biological databases and become an early driving force for developing MD techniques towards drug designing (20). Molecular Docking is the future of medicinal research as reported recently (21).…”

Section: Introductionmentioning

confidence: 99%

Mapping of Global Research Performance on Molecular Docking: A Bibliometric Study

Bhatt,

Panda,

Chaudhari

et al. 2024

Curr. Trends Biotechnol. Pharm.

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The paper examines the global scientific literature on Molecular Docking (MD). MDis a keyapproachusedinbioinformatics to identify and developnovel compounds towards drug discovery.This study uses the bibliometric method to analyze scientific data covered in the Scopus database from 2013 to 2022 using MS Excel,R Studio, andVOS Viewer software.A total of 12173 documents on Molecular Docking were retrieved and considered for the study. The paper provides an in-depth evaluation of the research output of MD. The research found that MuthuS.was a most prolific author in MD scientific research, with 98 publications that received 1481 global citations. The most productivecountries in this field areIndia (4020 publications), followedbyChina (2675 publications), Saudi Arabia (1362 publications) and Egypt (1071 publications). The hot keywords in MD research are molecular modelling, molecular docking simulation, unclassified drug and controlled study, but Molecular Docking is the burning author keyword. The finding also shows that the publications are increasing consistently from 2013onwards.Most articles have been published in the 'Journal of Molecular Structure'. As it is an emerging and a trending topic, it has scope for further studies. This studywillbenefit future researchers and practitioners worldwide in understanding the research pattern on MD and identifying the other key areas related to the topic.

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Section: Introductionmentioning

confidence: 99%

Mapping of Global Research Performance on Molecular Docking: A Bibliometric Study

Bhatt,

Panda,

Chaudhari

et al. 2024

Curr. Trends Biotechnol. Pharm.

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show abstract

“…Application of machine learning techniques can aid in assessing the potential toxicity of chemicals significantly reducing the time and cost associated with conducting biological experiments. One of the methods used in this study is molecular docking-a computational modeling technique that enables the prediction of the interactions between two molecules such as drugs, enzymes, or proteins [ 40 ]. Molecular docking can be successfully applied for the study of potential ligand (PFAS)-protein binding [ 41 ].…”

Section: Introductionmentioning

confidence: 99%

How the Structure of Per- and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors—An In Silico Screening Study

Kowalska¹,

Sosnowska²,

Buławska³

et al. 2023

Molecules

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In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β. We have simulated the docking scores of 43 perfluoroalkyl compounds and based on these data developed QSAR (Quantitative Structure-Activity Relationship) models for predicting the binding probability to five receptors. In the next step, we implemented the developed QSAR models for the screening approach of a large group of compounds (4464) from the NORMAN Database. The in silico analyses indicated that the probability of PFAS binding to the receptors depends on the chain length, the number of fluorine atoms, and the number of branches in the molecule. According to the findings, the considered PFAS group bind to the PPARα, β, and γ only with low or moderate probability, while in the case of TR α and β it is similar except that those chemicals with longer chains show a moderately high probability of binding.

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How the Structure of Per- and Polyfluoroalkyl Substances (Pfas) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors – an in Silico Screening Study

Jurkiewicz¹,

Sosnowska²,

Buławska³

et al. 2022

SSRN Journal

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Molecular Docking; future of Medicinal Research

Cited by 3 publications

References 14 publications

Mapping of Global Research Performance on Molecular Docking: A Bibliometric Study

Mapping of Global Research Performance on Molecular Docking: A Bibliometric Study

How the Structure of Per- and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors—An In Silico Screening Study

How the Structure of Per- and Polyfluoroalkyl Substances (Pfas) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors – an in Silico Screening Study

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