Kang, Jung-Mi Yoo, Won Gi Lê, Hương Giang Lee, Jinyoung Sohn, Woon-Mok Na, Byoung-Kuk
Published in
Parasites & Vectors
BackgroundMF6p/host defense molecules (HDMs) are a broad family of small proteins secreted by helminth parasites. Although the physiological role of MF6p/HDMs in trematode parasites is not fully understood, their potential biological function in maintaining heme homeostasis and modulating host immune response has been proposed.MethodsA gene encodin...
Khadse, Saurabh C. Amnerkar, Nikhil D. Dave, Manasi U. Lokwani, Deepak K. Patil, Ravindra R. Ugale, Vinod G. Charbe, Nitin B. Chatpalliwar, Vivekanand A.
Published in
Future Journal of Pharmaceutical Sciences
BackgroundA small library of quinazolin-4-one clubbed thiazole acetates/acetamides lacking toxicity-producing functionalities was designed, synthesized, and evaluated for antidiabetic potential as glucokinase activators (GKA). Molecular docking studies were done in the allosteric site of the human glucokinase (PDB ID: 1V4S) enzyme to assess the bin...
Roussel, Emile Tran-Nguyen, Viet-Khoa Bouhedjar, Khalid Dems, Mohamed Abdesselem Belaidi, Amine Matougui, Brahim Peres, Basile Azioune, Ammar Renaudet, Olivier Falson, Pierre
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Published in
European journal of medicinal chemistry
The membrane transporter BCRP/ABCG2 has emerged as a privileged biological target for the development of small compounds capable of abolishing multidrug resistance. In this context, the chromone skeleton was found as an excellent scaffold for the design of ABCG2 inhibitors. With the aims of optimizing and developing more potent modulators of the tr...
Attah, Isaac Y Neumann, Alexander Al-Hroub, Haneen Rafehi, Muhammad Baqi, Younis Namasivayam, Vigneshwaran Müller, Christa E
Published in
Biochimica et biophysica acta. General subjects
The nucleotide receptors P2Y2 and P2Y4 are the most closely related G protein-coupled receptors (GPCRs) of the P2Y receptor (P2YR) family. Both subtypes couple to Gq proteins and are activated by the pyrimidine nucleotide UTP, but only P2Y2R is also activated by the purine nucleotide ATP. Agonists and antagonists of both receptor subtypes have pote...
Mustafa, Saad Mobashir, Mohammad
Published in
International journal of biological macromolecules
Fucoidan, a macromolecule, a type of polysaccharide and contains high percentage of fucose and sulfate ester groups and other compounds in low percentage. In the last decades, a number of interesting biological activities have been studied so fucoidan has been major focus of interest for exploring new drugs against the leading human diseases. It is...
Pons-Vizcarra, Maria Kurps, Julia Tawfik, Bassam Sørensen, Jakob B van Weering, Jan R T Verhage, Matthijs
Published in
Journal of cell science
MUNC18-1 (also known as STXBP1) is an essential protein for docking and fusion of secretory vesicles. Mouse chromaffin cells (MCCs) lacking MUNC18-1 show impaired secretory vesicle docking, but also mistargeting of SNARE protein syntaxin1 and an abnormally dense submembrane F-actin network. Here, we tested the contribution of both these phenomena t...
Santos-Martins, Diogo Eberhardt, Jerome Bianco, Giulia Solis-Vasquez, Leonardo Ambrosio, Francesca Alessandra Koch, Andreas Forli, Stefano
Published in
Journal of computer-aided molecular design
In this paper we describe our approaches to predict the binding mode of twenty BACE1 ligands as part of Grand Challenge 4 (GC4), organized by the Drug Design Data Resource. Calculations for all submissions (except for one, which used AutoDock4.2) were performed using AutoDock-GPU, the new GPU-accelerated version of AutoDock4 implemented in OpenCL, ...
Kumar, Sanjiv Sharma, Deepika Narasimhan, Balasubramanian Ramasamy, Kalavathy Shah, Syed Adnan Ali Lim, Siong Meng Mani, Vasudevan
Published in
BMC Chemistry
Heterocyclic 1,3-diazine nucleus is a valuable pharmacophore in the field of medicinal chemistry and exhibit a wide spectrum of biological activities. PharmMapper, a robust online tool used for establishing the target proteins based on reverse pharmacophore mapping. PharmMapper study is carried out to explore the pharmacological activity of 1,3-dia...
El Khoury, Léa Santos-Martins, Diogo Sasmal, Sukanya Eberhardt, Jérôme Bianco, Giulia Ambrosio, Francesca Alessandra Solis-Vasquez, Leonardo Koch, Andreas Forli, Stefano Mobley, David L
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Published in
Journal of computer-aided molecular design
Molecular docking has been successfully used in computer-aided molecular design projects for the identification of ligand poses within protein binding sites. However, relying on docking scores to rank different ligands with respect to their experimental affinities might not be sufficient. It is believed that the binding scores calculated using mole...
Kaur, Harmeet Singh, Jasbir Narasimhan, Balasubramanian
Published in
BMC Chemistry
BackgroundIn search of effective antimicrobial and cytotoxic agents, a series of indole hybridized diazenyl derivatives (DS-1 to DS-21) was efficiently prepared by condensation of diazotized p-aminoacetophenone with indole or nitroindole followed by reaction with different aromatic/heteroaromatic amines of biological significance. The synthesized d...
