Results 31 to 40 of about 13,822,676 (240)

Pharmacophore modeling and virtual screening for the discovery of new fatty acid amide hydrolase inhibitors

Acta Pharmaceutica Sinica B, 2011
A predictive pharmacophore model has been generated from a series of diverse fatty acid amide hydrolase (FAAH) inhibitors and the optimal pharmacophore model applied in virtual screening.
Dong-sheng Zhao, Hai-yan Wang, Zhi-hui Lian, Da-xiong Han, Xin Jin   +4 more
doaj   +1 more source

Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors

Acta Chimica Slovenica, 2022
The present study deals with the in silico of 45 indolyl-aryl-sulfones known as anti-HIV1. The data were collected from recent previously reported inhibitors and divided into a sub-set of 33 compounds as the training set and the remaining 12 compounds ...
Mebarka Ouassaf, Faizan Abul Qais, Salah Belaidi, Mohamed Bakhouch, Ahmed Said Mohamed, Samir Chtita   +5 more
doaj   +1 more source

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study [PDF]

, 2020
The coronavirus disease (COVID-19) pandemic is the most important current problem in the world. Many researchers have focused on approved drugs or new drug candidates to combat the pandemic.
Muhammet, Karaman
core   +1 more source

LIGAND BASED PHARMACOPHORE MODELING AND QSAR ANALYSIS OF HETEROCYCLIC DIAMIDINE DERIVATIVES AS ANTI-PARASITIC DNA MINOR GROOVE BINDERS [PDF]

Exploratory Animal and Medical Research, 2013
Ligand based pharmacophore modelling (LBPM) of a group of 26 heterocyclic diamidine derivatives having clinical bioactivity against Trypanosoma brucei gambiense (TBG).
Subhadip Banerjee, Anil Kumar Saikia
doaj  

KNIME pharmacophore nodes

, 2019
KNIME plugin with nodes to convert and align pharmacophores. A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors. [PDF]

PLoS ONE, 2013
Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and ...
Mahreen Arooj, Sugunadevi Sakkiah, Songmi Kim, Venkatesh Arulalapperumal, Keun Woo Lee   +4 more
doaj   +1 more source

Computational study of nitro-benzylidene phenazine as dengue virus-2 NS2B-NS3 protease inhibitor

Frontiers in Molecular Biosciences, 2022
According to the World Health Organisation (WHO), as of week 23 of 2022, there were more than 1,311 cases of dengue in Malaysia, with 13 deaths reported. Furthermore, there was an increase of 65.7% during the same period in 2021.
Nurul Hanim Salin, Nurul Hanim Salin, Maywan Hariono, Nur Sarah Dyana Khalili, Nur Sarah Dyana Khalili, Iffah Izzati Zakaria, Fadi G. Saqallah, Mohamad Nurul Azmi Mohamad Taib, Ezatul Ezleen Kamarulzaman, Habibah A. Wahab, Muhammad Hidhir Khawory   +10 more
doaj   +1 more source

Theoretical

Journal of Saudi Chemical Society, 2017
Molecular modeling studies were carried out on a series of benzimidazole and imidazo[1,2-a]pyridines as Plk1 inhibitors. Based on the pharmacophore model, we obtained a five-featured hypothesis AADRR, with two hydrogen bond acceptors, one hydrogen bond ...
Rajasekhar Chekkara, Naresh Kandakatla, Venkata Reddy Gorla, Sobha Rani Tenkayala, E Susithra   +4 more
doaj   +1 more source

The Discovery of Novel BCR-ABL Tyrosine Kinase Inhibitors Using a Pharmacophore Modeling and Virtual Screening Approach

Frontiers in Cell and Developmental Biology, 2021
Chronic myelogenous leukemia (CML) typically results from a reciprocal translocation between chromosomes 9 and 22 to produce the bcr-abl oncogene that when translated, yields the p210 BCR-ABL protein in more than 90% of all CML patients. This protein has
Ting-Ting Huang, Xin Wang, Shao-Jia Qiang, Zhen-Nan Zhao, Zhuo-Xun Wu, Charles R. Ashby, Jia-Zhong Li, Zhe-Sheng Chen   +7 more
doaj   +1 more source

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics studies for the discovery of novel FLT3 inhibitors

, 2022
FLT3 is considered a potential target of acute myeloid leukemia therapy. In this study, we applied a computer-aided methodology unifying molecular docking and pharmacophore screening to identify potent inhibitors against FLT3.
Souad Elkhattabi (13802147), Mebarka Ouassaf (10715532), Salah Belaidi (10715529), Ossama Daoui (13802144), Samir Chtita (9354361), Sarfaraz Alam (462713)   +5 more
core   +1 more source