Pharmacophore modeling and molecular dynamics approach to identify putative DNA Gyrase B inhibitors for resistant tuberculosis
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Conservation and Relevance of Pharmacophore Point Types
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Identification of novel inhibitors for TNFα, TNFR1 and TNFα-TNFR1 complex using pharmacophore-based approaches
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Translational Medicine"
DOI: 10.1186/s12967-019-1965-5
Abstract: BackgroundTumor necrosis factor α (TNFα) is a multifunctional cytokine with a potent pro-inflammatory effect. It is a validated therapeutic target molecule for several disorders related to autoimmunity and inflammation. TNFα–TNF receptor-1 (TNFR1) signaling contributes to… read more here.
Keywords: tnfr1; tnfr1 tnf; tnfr1 complex; tnf tnfr1 ... See more keywords
QPHAR: quantitative pharmacophore activity relationship: method and validation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-021-00537-9
Abstract: QSAR methods are widely applied in the drug discovery process, both in the hit‐to‐lead and lead optimization phase, as well as in the drug-approval process. Most QSAR algorithms are limited to using molecules as input… read more here.
Keywords: quantitative pharmacophore; validation; pharmacophore activity; qphar quantitative ... See more keywords