Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach
Sign Up to like & getrecommendations! Published in 2021 at "Scientific Reports"
DOI: 10.1038/s41598-021-97368-3
Abstract: Aurora kinase B plays an important role in the cell cycle to orchestrate the mitotic process. The amplification and overexpression of this kinase have been implicated in several human malignancies. Therefore, Aurora kinase B is… read more here.
Keywords: structural requirements; kinase; exploration structural; aurora kinase ... See more keywords
Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2018.1546620
Abstract: Abstract Pharmacophore modeling and atom-based three-dimensional quantitative structure–activity relationship (3D-QSAR) have been developed on N-acylglycino- and hippurohydroxamic acid derivatives, which are known potential inhibitors of urease. This is followed by virtual screening and ADMET (absorption,… read more here.
Keywords: virtual screening; pharmacophore model; urease inhibitors; pharmacophore modeling ... See more keywords
Design, synthesis and antifungal activity of threoninamide carbamate derivatives via pharmacophore model
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Enzyme Inhibition and Medicinal Chemistry"
DOI: 10.1080/14756366.2020.1729144
Abstract: Abstract Thirty-six novel threoninamide carbamate derivatives were designed and synthesised using active fragment-based pharmacophore model. Antifungal activities of these compounds were tested against Oomycete fungi Phytophthora capsici in vitro and in vivo. Interestingly, compound I-1,… read more here.
Keywords: design synthesis; synthesis antifungal; carbamate derivatives; pharmacophore model ... See more keywords
Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
Sign Up to like & getrecommendations! Published in 2018 at "Royal Society Open Science"
DOI: 10.1098/rsos.180176
Abstract: Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore… read more here.
Keywords: cxcr2; novel cxcr2; cancer; anti cancer ... See more keywords
In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening
Sign Up to like & getrecommendations! Published in 2022 at "Computational and Mathematical Methods in Medicine"
DOI: 10.1155/2022/4004068
Abstract: Microtubules play a critical role in mitosis and cell division and are regarded as an excellent target for anticancer therapy. Although microtubule-targeting agents have been widely used in the clinical treatment of different human cancers,… read more here.
Keywords: tubulin inhibitors; molecular dynamics; pharmacophore model; docking molecular ... See more keywords
STRUCTURE-ACTIVITY RELATIONSHIP: STUDY OF LEI-401 AS INHIBITOR OF NAPE-PLD BY PHARMACOPHORE MODEL
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Approximate Reasoning"
DOI: 10.21474/ijar01/12889
Abstract: N-acyl-phosphatidylethanolamine phospholipase D (NAPE–PLD) is considered to be the principal enzyme that produces N-acylethanolamines (NAEs), a family of signaling lipids. NAEs are involved in numerous physiological processes such as appetite, satiety, pain, inflammation, fertility, stress,… read more here.
Keywords: nape pld; pld; pharmacophore model; lei 401 ... See more keywords
Ligand-based pharmacophore model for generation of active Antidepressant-like agents from substituted 1,3,5 triazine class.
Sign Up to like & getrecommendations! Published in 2018 at "Current computer-aided drug design"
DOI: 10.2174/1573409915666181219125415
Abstract: Although the transition of a lead candidate into a drug is currently structured by well-defined milestone, it is still most challenging and offers no guarantee in success to the end. In fact, Ligand-based pharmacophore modeling… read more here.
Keywords: ligand based; based pharmacophore; substituted triazine; pharmacophore model ... See more keywords
Pharmacophore-Model-Based Virtual-Screening Approaches Identified Novel Natural Molecular Candidates for Treating Human Neuroblastoma
Sign Up to like & getrecommendations! Published in 2022 at "Current Issues in Molecular Biology"
DOI: 10.3390/cimb44100329
Abstract: The mortality of cancer patients with neuroblastoma is increasing due to the limited availability of specific treatment options. Few drug candidates for combating neuroblastoma have been developed, and identifying novel therapeutic candidates against the disease… read more here.
Keywords: pharmacophore model; neuroblastoma; model; molecular candidates ... See more keywords
Molecular Dynamics-Derived Pharmacophore Model Explaining the Nonselective Aspect of KV10.1 Pore Blockers
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms22168999
Abstract: The KV10.1 voltage-gated potassium channel is highly expressed in 70% of tumors, and thus represents a promising target for anticancer drug discovery. However, only a few ligands are known to inhibit KV10.1, and almost all… read more here.
Keywords: kv10; molecular dynamics; kv10 pore; dynamics derived ... See more keywords
Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methods
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23031309
Abstract: Owing to several mutations, the oncogene Kirsten rat sarcoma 2 viral oncogene homolog (KRAS) is activated in the majority of cancers, and targeting it has been pharmacologically challenging. In this study, using an in silico… read more here.
Keywords: g12d inhibitors; molecular docking; kras g12d; pharmacophore model ... See more keywords