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. [PDF]
Molecules, 2023 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.
Ejaz SA +4 more
europepmc +2 more sources
Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study. [PDF]
Molecules, 2022 Human dihydroorotate dehydrogenase (hDHODH) is an enzyme belonging to a flavin mononucleotide (FMN)-dependent family involved in de novo pyrimidine biosynthesis, a key biological pathway for highly proliferating cancer cells and pathogens.
Galati S +7 more
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Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores [PDF]
Molecules, 2020 Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity.
Timur I. Madzhidov +3 more
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Identification of BACE-1 Inhibitors against Alzheimer's Disease through E-Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation Studies: An Insilco Approach. [PDF]
Life (Basel), 2023 Alzheimer is a severe memory and cognitive impairment neurodegenerative disease that is the most common cause of dementia worldwide and characterized by the pathological accumulation of tau protein and amyloid-beta peptides.
Chidambaram K.
europepmc +2 more sources
Structure-Based Design and Pharmacophore-Based Virtual Screening of Combinatorial Library of Triclosan Analogues Active against Enoyl-Acyl Carrier Protein Reductase of Plasmodium falciparum with Favourable ADME Profiles. [PDF]
Int J Mol Sci, 2023 Cost-effective therapy of neglected and tropical diseases such as malaria requires everlasting drug discovery efforts due to the rapidly emerging drug resistance of the plasmodium parasite.
Bieri C +7 more
europepmc +2 more sources
Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD. [PDF]
Molecules, 2021 Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with
Bouback TA +11 more
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Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation for Identification of a Novel DNA Gyrase B Inhibitor with Benzoxazine Acetamide Scaffold. [PDF]
ACS Omega, 2022 DNA gyrase B is one of the enzyme targets for antimicrobial drug development, and its absence in mammals makes it a suitable target for the creation of safe antibacterial drugs. We identified six novel hits as DNA gyrase B inhibitors in the present study
Elseginy SA, Anwar MM.
europepmc +2 more sources
Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases [PDF]
Molecules, 2015 Computational methods are well-established tools in the drug discovery process and can be employed for a variety of tasks. Common applications include lead identification and scaffold hopping, as well as lead optimization by structure-activity ...
Teresa Kaserer +4 more
doaj +5 more sources
Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitors. [PDF]
Comput Struct Biotechnol J, 2021 Graphical ...
Gallego-Yerga L +7 more
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In-silico protein-ligand docking studies against the estrogen protein of breast cancer using pharmacophore based virtual screening approaches. [PDF]
Saudi J Biol Sci, 2021 Breast cancer in woman is the most common cancer and in 2018 there were around 2 million new cases recorded. The maximum rate of breast cancer is reported in Belgium followed by Luxembourg.
Sahayarayan JJ +7 more
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