Results 31 to 40 of about 37,292 (264)

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Natural Product Communications, 2016
A single, merged pharmacophore hypothesis is derived combining 2000 pharmacophore models obtained during a 20 ns molecular dynamics simulation of a protein-ligand complex with one pharmacophore model derived from the initial PDB structure.
Marcus Wieder, Ugo Perricone, Thomas Seidel, Thierry Langer   +3 more
doaj   +1 more source

Pharmacophore mapping: Prediction of BCR–ABL kinase inhibitory activity of α-benzylthio chalcones

Bulletin of Faculty of Pharmacy Cairo University, 2014
In this investigation, 3D pharmacophore modeling studies were performed on a diverse set of 33 α-benzylthio chalcone derivatives that demonstrate anticancer activity by blocking BCR–ABL phosphorylation in leukemic cells.
Richa Bajaj, Vikas Sharma, Vipin Kumar
doaj   +1 more source

Promising Anticancer Activity of β-Carboline Derivatives: Design, Synthesis, and Pharmacological Evaluation

Chemistry, 2022
β-carboline consists of a pyridine ring fused to an indole skeleton; it possesses numerous pharmacological activities, including anticancer. Previously, we reported a satisfactory 2D and 3D QSAR study on β-carboline derivatives. Based on QSAR studies, we
Ravindra Kumar Chourasiya, Ram Kishore Agrawal, Ankur Vaidya   +2 more
doaj   +1 more source

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

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, Assima Rakhimbekova, Alina Kutlushuna, Pavel Polishchuk   +3 more
doaj   +1 more source

Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies

Future Journal of Pharmaceutical Sciences, 2017
The structure and ligand based synergistic approach is being applied to design ligands more correctly. The present report discloses the combination of structure and ligand based tactics i.e., molecular docking, energetic based pharmacophore ...
Vijay K. Patel, Avineesh Singh, Deepak K. Jain, Preeti Patel, Ravichandran Veerasamy, Prabodh C. Sharma, Harish Rajak   +6 more
doaj   +1 more source

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

Molecules, 2021
Papain-like protease is an essential enzyme in the proteolytic processing required for the replication of SARS-CoV-2. Accordingly, such an enzyme is an important target for the development of anti-SARS-CoV-2 agents which may reduce the mortality ...
Mohamed S. Alesawy, Eslam B. Elkaeed, Aisha A. Alsfouk, Ahmed M. Metwaly, Ibrahim H. Eissa   +4 more
doaj   +1 more source

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020
To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths.
Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone   +5 more
doaj   +1 more source

Identification of Novel Antagonists Targeting Cannabinoid Receptor 2 Using a Multi-Step Virtual Screening Strategy

Molecules, 2021
The endocannabinoid system plays an essential role in the regulation of analgesia and human immunity, and Cannabinoid Receptor 2 (CB2) has been proved to be an ideal target for the treatment of liver diseases and some cancers.
Mukuo Wang, Shujing Hou, Ye Liu, Dongmei Li, Jianping Lin   +4 more
doaj   +1 more source

A Bioinformatic Study on the Potential Anti-Vitiligo Activity of a Carpobrotus edulis Compound

Molecules, 2023
The plant Carpobrotus edulis has traditionally been known for its wide applications in diseases, especially vitiligo, which is characterized by patches and white macules caused by the loss of melanocytes.
Emna Trigui, Hanen Ben Hassen, Hatem Zaghden, Maher Trigui, Sami Achour   +4 more
doaj   +1 more source

Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors

Bulletin of Faculty of Pharmacy Cairo University, 2015
This investigation analyzes the common chemical features for 15-lipoxygenase (15-LOX) inhibitors to develop ligand-based pharmacophore models for lipoxygenase inhibitory activity.
Vikas Sharma, Vipin Kumar
doaj   +1 more source