Results 281 to 290 of about 256,731 (319)
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Synthesis and docking studies of novel antitumor benzimidazoles
Bioorganic & Medicinal Chemistry, 2012In this work, the benzimidazole-pyrrole conjugates 6a-h and benzimidazole-tetracycles conjugates 12-14 were prepared. The cytotoxicity of the compounds 3, 4a-h, 6a-h, 8, 10 and 12-14 was tested against lung cancer cell line A549. Compound 6b exhibited higher activity than the bis-benzoxazole natural product (UK-1), the standard.
Mohamed A, Omar +8 more
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QSAR, Docking, and CoMFA Studies of GSK3 Inhibitors
Current Pharmaceutical Design, 2010GSK-3 inhibitors are interesting candidates to develop Anti-Alzheimer compounds. GSK-3β are also interesting as Anti-parasitic compounds active against Plasmodium falciparum, Trypanosoma brucei, and Leishmania donovani; the causative agents for Malaria, African Trypanosomiasis and Leishmaniosis.
Isela, García +2 more
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Docking Studies and Ligand Recognition in Folylpolyglutamate Synthetase
Journal of Medicinal Chemistry, 2005Folylpolyglutamate synthetase (FPGS) catalyzes the sequential addition of several glutamates to folate, forming gamma-linked polyglutamate folates of varying lengths. To understand how this protein is capable of accommodating ligands of different length and net charge, we have performed docking studies for folate substrates and glutamate based on the ...
Xiao-Jian, Tan, Heather A, Carlson
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Molecular Docking Studies of Curcumin
2020Computation, such as high-throughput screening and virtual screening, which are essential tools of modern drug discovery research, has an important role in drug discovery. Molecular docking is an in silico method used to develop the homology model for a novel drug candidate.
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Molecular Modeling and Docking Studies of the Oxytocin Receptor
Future Medicinal Chemistry, 2017Low oxytocin (OT) level is involved in a number of psychiatric diseases, indicating that OT could be used to aid treating these disorders. OT itself is unable to cross the blood-brain barrier, and development of new small nonpeptide drugs targeting the OT receptor (OXTR) may be beneficial for treating mental disorders. Results & methodology: Three OXTR
Gloria, Antobreh +2 more
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A Cross-Docking Study on Matrix Metalloproteinase Family
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry, 2016Matrix metalloproteinases (MMPs) contribute to various physiological and pathophysiological processes. An imbalance in MMP activity causes pathological conditions including inflammatory diseases, cancer, and cardiovascular diseases. Each MMP member has many 3D structures available; therefore, selecting one structure for virtual screening becomes ...
Mohammad, Ramezani, Jamal, Shamsara
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Docking and quantum mechanic studies on cholinesterases and their inhibitors
European Journal of Medicinal Chemistry, 2007Docking studies and density functional theory (DFT) calculations were made for 88 N-aryl derivatives and for some acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) residues. Based on this information, some compounds were synthesized and tested kinetically in vitro as AChE inhibitors.
José, Correa-Basurto +5 more
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A Case Study of Scoring and Rescoring in Peptide Docking
2011Previously, we examined the application of a molecular dynamics-based simulated annealing cycling protocol to docking peptides to proteins using two implicit-solvent models: a distance-dependent dielectric model (ε(r) = 4r) and a version of the Generalized Born model termed GBMV.
Zunnan, Huang, Chung F, Wong
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Structural and docking studies of potent ethionamide boosters
Acta Crystallographica Section C Crystal Structure Communications, 2013Tuberculosis remains the second only to HIV as the leading cause of death by infectious disease worldwide, and was responsible for 1.4 million deaths globally in 2011. One of the essential drugs of the second-line antitubercular regimen is the prodrug ethionamide, introduced in the 1960s.
Tatum, Natalie +6 more
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Study on Reducing Docking Time in Plug-in Docking
The Proceedings of JSME annual Conference on Robotics and Mechatronics (Robomec), 2022Mikuru UNNO, Masayoshi WADA
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