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   Articles with "pharmacophore" as a keyword



Pharmacophore modeling and molecular dynamics approach to identify putative DNA Gyrase B inhibitors for resistant tuberculosis

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recommendations! Published in 2019 at "Journal of Cellular Biochemistry"

DOI: 10.1002/jcb.27579

Abstract: One of the major mechanisms followed by the therapeutic agents to target the causative organism of TB, mycobacterium tuberculosis (Mtb), involves disruption of the replication cycle of the pathogen DNA. The process involves two steps… read more here.

Keywords: gyrb domain; pharmacophore; domain; dna gyrase ... See more keywords

Ligand‐based Modeling for the Prediction of Pharmacophore Features for Multi‐targeted Inhibition of the Arachidonic Acid Cascade

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recommendations! Published in 2018 at "Molecular Informatics"

DOI: 10.1002/minf.201700073

Abstract: The single‐target drugs against the arachidonic acid inflammatory pathway are associated with serious side effects, hence, as a first step towards multi‐target drugs, we have studied the pharmacophoric features common to the inhibitors of 5‐lipoxygenase‐activating… read more here.

Keywords: ligand based; modeling prediction; based modeling; arachidonic acid ... See more keywords

Pharmacophore Modeling of Targets Infested with Activity Cliffs via Molecular Dynamics Simulation Coupled with QSAR and Comparison with other Pharmacophore Generation Methods: KDR as Case Study

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recommendations! Published in 2022 at "Molecular Informatics"

DOI: 10.1002/minf.202200049

Abstract: Activity cliffs (ACs) are defined as pairs of structurally similar compounds with large difference in their potencies against certain biotarget. We recently proposed that potent AC members induce significant entropically‐driven conformational modifications of the target… read more here.

Keywords: case study; pharmacophore; molecular dynamics; activity cliffs ... See more keywords

Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes

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recommendations! Published in 2018 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-018-3820-7

Abstract: Ensemble methods are gaining more importance in structure-based approaches as single protein-ligand complexes strongly influence the outcomes of virtual screening. Structure-based pharmacophore modeling based on a single protein-ligand complex with complex feature combinations is often… read more here.

Keywords: ligand complexes; pharmacophore ensemble; ligand; protein ligand ... See more keywords

Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studies

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recommendations! Published in 2021 at "Informatics in Medicine Unlocked"

DOI: 10.1016/j.imu.2021.100758

Abstract: SARS coronavirus 2 has spread rapidly around the world and continues to have a massive global health effect, contributing to an infectious respiratory illness called coronavirus infection-19 (COVID-19). TMPRSS2 is an emerging molecular target that… read more here.

Keywords: pharmacophore; tmprss2; using pharmacophore; identification novel ... See more keywords

Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach.

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recommendations! Published in 2018 at "Journal of theoretical biology"

DOI: 10.1016/j.jtbi.2017.11.021

Abstract: Pharmacophore approaches are of central contour in drug discovery. However, the dependence of ligand-based pharmacophore model on appropriate training set molecules and typical use of apo-protein or single protein-ligand complex for the construction of structure-based… read more here.

Keywords: structural proteome; exploration mycobacterium; approach; pharmacophore ... See more keywords

Computer-Aided Design and Pharmacophore-Based Screening of a Diverse Combinatorial Library of Phytoselective Aryloxyacetic Acid Derivatives as HPPD Inhibitors.

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recommendations! Published in 2025 at "Journal of agricultural and food chemistry"

DOI: 10.1021/acs.jafc.4c04329

Abstract: We investigated the inhibitory potency of aryloxyacetic acid derivatives (AADs) on 4-hydroxyphenylpyruvate dioxygenase (HPPD), a crucial enzyme target for HPPD herbicide development. Developing a wide-ranging approach combining reported structure-activity relationships (SARs with the observed inhibitory… read more here.

Keywords: aryloxyacetic acid; pharmacophore; computer aided; acid derivatives ... See more keywords

Conservation and Relevance of Pharmacophore Point Types

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recommendations! Published in 2019 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.8b00757

Abstract: Pharmacophore models in general use a variety of features for distinct chemical characteristics, such as hydrogen-bond properties, lipohilicity, and ionizability. Usually, features have to match onto their identical type. To clarify if this stringent one-to-one… read more here.

Keywords: feature; bond; hydrogen bond; conservation relevance ... See more keywords

Spirocitromycetin, a Fungal Polyketide with an Antiosteoporotic Pharmacophore.

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recommendations! Published in 2022 at "Journal of natural products"

DOI: 10.1021/acs.jnatprod.1c01060

Abstract: Spirocitromycetin, an antiosteoporotic polyketide bearing a unique spirocycle, was characterized from a human mucus sputum-derived Penicillium velutinum. Its structure and absolute configuration were elucidated spectrally, with its biosynthetic pathway likely mediated via polivione, a reported… read more here.

Keywords: fungal polyketide; pharmacophore; polyketide antiosteoporotic; antiosteoporotic pharmacophore ... See more keywords

Identification of potential tumour-associated carbonic anhydrase isozyme IX inhibitors: atom-based 3D-QSAR modelling, pharmacophore-based virtual screening and molecular docking studies

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recommendations! Published in 2019 at "Journal of Biomolecular Structure and Dynamics"

DOI: 10.1080/07391102.2019.1626285

Abstract: Abstract Tumour hypoxia results in dramatic changes in the gene expression, proliferation and survival of tumour cells. The tumour cells shift towards anaerobic glycolysis which results in change of pH in their microenvironment. In response… read more here.

Keywords: carbonic anhydrase; atom based; molecular docking; pharmacophore ... See more keywords

Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia

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recommendations! Published in 2024 at "Molecular Simulation"

DOI: 10.1080/08927022.2024.2302022

Abstract: ABSTRACT TMPRSS6 (transmembrane protease, serine 6) plays an important role in the cleavage of hemojuvelin (HJV), a key protein involved in the regulation of hepcidin metabolism. TMPRSS6 cleaves HJV at specific sites, leading to the… read more here.

Keywords: study; pharmacophore; tmprss6; hepcidin ... See more keywords