Discovery and design of new PI3K inhibitors through pharmacophore-based virtual screening, molecular docking, and binding free energy analysis
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1154-9
Abstract: Phosphoinositide 3-kinase (PI3K)/protein kinase B (AKT)/the mammalian target of rapamycin (mTOR) signaling pathway is one of the sought after therapeutic target for treating human cancers. This pathway is often hyper activated in cancers. In the… read more here.
Keywords: pi3k; energy; screening; binding free ... See more keywords
E-pharmacophore-based screening of mGluR5 negative allosteric modulators for central nervous system disorder
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.12.016
Abstract: Glutamate, a major neurotransmitter in the central nervous system of human, plays a crucial role in various neurological pathways by activating the ligand-gated ion channels such as mGluR and iGluR. Dysfunction of mGluR 5 can… read more here.
Keywords: nervous system; central nervous; based screening; pharmacophore based ... See more keywords
Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04535
Abstract: Janus kinases (JAKs) are nonreceptor protein tyrosine kinases that play a role in a broad range of cell signaling. JAK2 and JAK3 have been involved in the pathogenesis of common lymphoid-derived diseases and leukemia cancer.… read more here.
Keywords: pharmacophore based; virtual screening; janus kinases; jak2 ... See more keywords
Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay
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DOI: 10.1038/s41598-018-33354-6
Abstract: In this study, pharmacophore based 3D QSAR models for human acetylcholinesterase (AChE) inhibitors were generated, with good significance, statistical values (r2training = 0.73) and predictability (q2training = 0.67). It was further validated by three methods (Fischer’s test, decoy set… read more here.
Keywords: virtual screening; ache; acetylcholinesterase; pharmacophore based ... See more keywords
Discovery of a new ATP-citrate lyase (ACLY) inhibitor identified by a pharmacophore-based virtual screening study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2020.1773314
Abstract: Abstract ATP citrate lyase (ACLY) is an important enzyme that catalyzes the conversion of citrate to acetyl-CoA in normal cells, facilitating the de novo fatty acid synthesis. Lipids and fatty acids were found to be… read more here.
Keywords: citrate lyase; atp citrate; citrate; pharmacophore based ... See more keywords
Structural exploration of common pharmacophore based berberine derivatives as novel histone deacetylase inhibitor targeting HDACs enzymes
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2021.2024254
Abstract: Abstract Histone deacetylase (HDAC) inhibitors, are new class of cancer chemotherapeutics used in clinical development. It plays a pivotal role in restoring the acetylation balance and lysine residual deacetylation in histone and non-histone proteins. Notably,… read more here.
Keywords: structural exploration; pharmacophore based; histone; berberine derivatives ... See more keywords
Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations
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DOI: 10.3390/molecules25184094
Abstract: Src plays a crucial role in many signaling pathways and contributes to a variety of cancers. Therefore, Src has long been considered an attractive drug target in oncology. However, the development of Src inhibitors with… read more here.
Keywords: virtual screening; based virtual; src inhibitors; pharmacophore based ... See more keywords
Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27248692
Abstract: The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities. However, there is no drug targeting the UT receptor currently in clinical use,… read more here.
Keywords: pharmacophore based; docking based; virtual screening; receptor ... See more keywords
Pharmacophore-Based Virtual Screening and In-Silico Explorations of Biomolecules (Curcumin Derivatives) of Curcuma longa as Potential Lead Inhibitors of ERBB and VEGFR-2 for the Treatment of Colorectal Cancer
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28104044
Abstract: The newly FDA-approved drug, Axitinib, is an effective therapy against RTKs, but it possesses severe adverse effects like hypertension, stomatitis, and dose-dependent toxicity. In order to ameliorate Axitinib’s downsides, the current study is expedited to… read more here.
Keywords: pharmacophore based; virtual screening; cancer; curcumin derivatives ... See more keywords