Results 211 to 220 of about 36,254 (282)

The Discovery of a Novel IκB Kinase β Inhibitor Based on Pharmacophore Modeling, Virtual Screening and Biological Evaluation

Luyao Li, Shouping Gong
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Identification of new inhibitors of Mdm2–p53 interaction via pharmacophore and structure-based virtual screening

, 2018
N Atatreh, Ghattas MA, Bardaweel SK, Al Rawashdeh S, Al Sorkhy M   +4 more
openalex   +1 more source

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Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors

Comput. Biol. Medicine, 2023
Histone deacetylase 3 (HDAC3) is an epigenetic regulator that involves gene expression, apoptosis, and cell cycle progression, and the overexpression of HDAC3 is accountable for several cancers, neurodegeneracy, and many other diseases.
G. Lanka, Darakhshan Begum, S. Banerjee, N. Adhikari, Y. P, B. Ghosh   +5 more
semanticscholar   +1 more source

Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT

Journal of Biomolecular Structure and Dynamics, 2023
Currently, numerous potent chemotherapeutic agents are available in the market but most of them show poor pharmacokinetics, lethal effects and drug resistance during their enduring use.
B. Matore, P. P. Roy, Jagadish Singh
semanticscholar   +1 more source

Discovery of Small-Molecule TIM-3 Inhibitors for Acute Myeloid Leukemia Using Pharmacophore-Based Virtual Screening.

Journal of Medicinal Chemistry, 2023
T-cell immunoglobulin and mucin domain 3 (TIM-3) is a negative immune checkpoint that represents a promising target for cancer immunotherapy. Although encouraging results have been observed for TIM-3 inhibition in the context of acute myeloid leukemia ...
S. Abdel-Rahman, Valerij Talagayev, Szymon Pach, Gerhard Wolber, Moustafa T. Gabr   +4 more
semanticscholar   +1 more source

Pharmacophore based virtual screening for identification of effective inhibitors to combat HPV 16 E6 driven cervical cancer.

European Journal of Pharmacology, 2023
Targeting HPV16 E6 has emerged as an effective drug target for the treatment/management of cervical cancer. We utilized pharmacophore-based virtual screening, molecular docking, absorption, distribution, metabolism and excretion (ADME) prediction, and ...
Anbuselvam Mohan, S. Krishnamoorthy, Rajalakshmi Sabanayagam, Gregory R. Schwenk, Eric Feng, H. Ji, M. Sridhar   +6 more
semanticscholar   +1 more source

Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

Journal of Biomolecular Structure and Dynamics, 2023
Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of effective therapies.
Miah Roney, A. M. Huq, A. R. Issahaku, M. Soliman, Md. Sanower Hossain, Hasnat Mustafa, Md-Alimul Islam, Amit Dubey, A. Tufail, Mohd Fadhlizil Fasihi, M. Aluwi, S. Nizam   +11 more
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Pharmacophore-based virtual screening, molecular docking and molecular dynamics studies for the discovery of novel neuraminidase inhibitors

Journal of Biomolecular Structure and Dynamics, 2023
The in silico evaluation of 27 p-aminosalicylic acid derivatives, also referred to as neuraminidase inhibitors was the focus of the current study. To search and predict new potential neuraminidase inhibitors, this study was based on the ligand-based ...
Bourougaa Lotfi, Ouassaf Mebarka, S. Khan, T. Htar   +3 more
semanticscholar   +1 more source

Identification of new small molecule monoamine oxidase-B inhibitors through pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics, 2022
The discovery of a safe and efficacious drug is a complex, time-consuming, and expensive process. Computational methodologies driven by cheminformatics tools play a central role in the high-throughput lead discovery and optimization process especially ...
Sandeep Kumar, S. R. Ayyannan
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Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1

Journal of Molecular Modeling, 2022
Search for new pharmacological alternatives for obesity is based on the design and development of compounds that can aid in weight loss so that they can be used safely and effectively over a long period while maintaining their function. The endocannabinoid system is related to obesity by increasing orexigenic signals and reducing satiety signals ...
Lenir C, Correia, Jaderson V, Ferreira, Henrique B, de Lima, Guilherme M, Silva, Carlos H T P, da Silva, Fábio A, de Molfetta, Lorane I S, Hage-Melim   +6 more
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