Ligand-based pharmacophore model of N-Aryl and N-Heteroaryl piperazine alpha 1A-adrenoceptors antagonists using GALAHAD.
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Summary
This research provides a valuable tool for designing new therapeutic compounds with desired biological activity, and a 3D-QSAR model using the pharmacophore model to align the compounds was established in this study.
- Type
- article
- Published
- 2010-09-01
- Cited by
- 25
- References
- 33
- OpenAlex
- https://openalex.org/W2011053602
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:40864075
Keywords
Pharmacophore, Quantitative structure–activity relationship, Chemistry, Piperazine, Virtual screening
References
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- Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
- GPCR Antitarget Modeling: Pharmacophore Models for Biogenic Amine Binding GPCRs to Avoid GPCR‐Mediated Side Effects
- Theoretical quantitative structure-activity relationship analysis of congeneric and non-congeneric α1-adrenoceptor antagonists: a chemometric study
- Validation of QSAR's
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- 1,3‐Dioxolane‐Based Ligands as Rigid Analogues of Naftopidil: Structure–Affinity/Activity Relationships at α1 and 5‐HT1A Receptors
- Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.
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- Identification of alpha1A-adrenoceptor selective antagonists for the treatment of benign prostatic hyperplasia
- Molecular modelling and quantitative structure-activity relationship analysis using theoretical descriptors of 1,4-benzodioxan (WB-4101) related compounds α1-adrenergic antagonists
- GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D
Cited by
- Identification of Novel Protein Kinase Receptor Type 2 Inhibitors Using Pharmacophore and Structure-Based Virtual Screening
- Combined Pharmacophore and Molecular Docking-based In silico Study of Some Pyrrolyl 1,3,4-oxadiazole benzothioate Derivatives
- Caseína quinase 1 como alvo para o planejamento de fármacos em mal de Alzheimer
- Pharmacophore and QSAR Studies to Design Novel Histone Deacetylase 2 Inhibitors
- Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment
- More effective antimicrobial mastoparan derivatives, generated by 3D-QSAR-Almond and computational mutagenesis.
- Discovery of target based novel pyrrolyl phenoxy derivatives as antimycobacterial agents: an in silico approach.
- The Discovery of Potentially Selective Human Neuronal Nitric Oxide Synthase (nNOS) Inhibitors: A Combination of Pharmacophore Modelling, CoMFA, Virtual Screening and Molecular Docking Studies
- Evaluation of Antimicrobial Activity of New Mastoparan Derivatives Using QSAR and Computational Mutagenesis
- Synthesis and Cytotoxic Activity Evaluation of Novel Arylpiperazine Derivatives on Human Prostate Cancer Cell Lines
- Computational investigation of interactions between human H2 receptor and its agonists.
- Structural analysis of (S)-1-((1H-benzo[d][1,2,3]triazol-1-yl)oxy)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propan-2-ol and binding mechanism with α1A-adrenoceptor: TDDFT calculations, X-ray crystallography and molecular docking
- Design and synthesis of potent N-phenylpyrimidine derivatives for the treatment of skin cancer
- Applications and variations of the maximum common subgraph for the determination of chemical similarity
- Synthesis, biological evaluation and in silico molecular modeling of pyrrolyl benzohydrazide derivatives as enoyl ACP reductase inhibitors.
- Nanomolar anti-sickling compounds identified by ligand-based pharmacophore approach.
- Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics
- Pharmacophore mapping, molecular docking, chemical synthesis of some novel pyrrolyl benzamide derivatives and evaluation of their inhibitory activity against enoyl-ACP reductase (InhA) and Mycobacterium tuberculosis.
- Chemical synthesis, molecular modeling and pharmacophore mapping of new pyrrole derivatives as inhibitors of InhA enzyme and Mycobacterium tuberculosis growth
- Identification of novel Aedes aegypti odorant-binding protein 1 modulators by ligand and structure-based approaches and bioassays
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