In this work we developed a 3D-pharmacophore model for sigma(2) receptor based on 19 benzooxazolone derivatives. The best 3D-pharmacophore hypothesis, consisting of five features: a positive ionizable, a hydrogen bond acceptor, a hydrophobic aromatic, a hydrophobic aliphatic, and a generic hydrophobic provided a 3D-QSAR model with a correlation coefficient of 0.97 and a RMSD of 0.48.
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http://dx.doi.org/10.1016/j.bmcl.2010.03.009 | DOI Listing |
Molecules
August 2024
Department of Pharmacy, University of Salerno, Via Giovanni Paolo II 132, 84084 Fisciano, Italy.
A 3D structure-based pharmacophore model built for bromodomain-containing protein 4 (BRD4) is reported here, specifically developed for investigating and identifying the key structural features of the (+)-JQ1 known inhibitor within the BRD4 binding site. Using this pharmacophore model, 273 synthesized and purchased compounds previously considered for other targets but yielding poor results were screened in a drug repositioning campaign. Subsequently, only six compounds showed potential as BRD4 binders and were subjected to further biophysical and biochemical assays.
View Article and Find Full Text PDFInt J Immunopathol Pharmacol
September 2024
Biotechnology Lab (MedBiotech), Bioinova Research Center, Medical and Pharmacy School, Mohammed V University, Rabat, Morocco.
J Chem Inf Model
September 2024
Department of Chemistry, Southern Methodist University, Dallas, Texas 75205, United States.
Artificial intelligence (AI) has emerged as a pivotal force in enhancing productivity across various sectors, with its impact being profoundly felt within the pharmaceutical and biotechnology domains. Despite AI's rapid adoption, its integration into scientific research faces resistance due to myriad challenges: the opaqueness of AI models, the intricate nature of their implementation, and the issue of data scarcity. In response to these impediments, we introduce SmartCADD, an innovative, open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.
View Article and Find Full Text PDFCurr Comput Aided Drug Des
August 2024
Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, 682041, India
Introduction: It has been reported that the extension of conjugation in chalcone scaffolds considerably enhanced the potency, selectivity, reversibility, and competitive mode of MAO-B inhibition. In this study, using the experimental results of IC50 values of fifteen halogenated conjugated dienone derivatives (MK1-MK15) against MAO-B, we developed a 3DQSAR model.
Methods: Further, we created a 3D pharmacophore model in active compounds in the series.
J Med Chem
August 2024
Department of Pharmaceutical Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Str. 2-4, 14195 Berlin, Germany.
Modulating the kappa-opioid receptor (KOR) is a promising strategy for treating various human diseases. KOR agonists show potential for treating pain, pruritus, and epilepsy, while KOR antagonists show potential for treating depression, anxiety, and addiction. The diterpenoid Salvinorin A (SalA), a secondary metabolite of , is a potent and selective KOR agonist.
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