Human immunodeficiency virus infection / acquired immunodeficiency syndrome (HIV/AIDS) is a disease pertained to the human immune system. Given its crucial role in viral replication, HIV-1 protease (HIV-1 PR) is a prime therapeutic target in AIDS therapy. In this regard, the dynamic aspects of ligand-enzyme interactions may indicate an important role of conformational variability in HIV-1 PR in...

different acid chlorides (2a-d) reacted with anthranilic acid to produce 2-substituted-3, 1-benzoxazin-4-one (3a-d) which was used as starting material to synthesize some condensed and non-condensed heterocyclic compounds by reaction with nitrogen nucleophiles e.g., hydrazine hydrate, and formamide. some of the newly synthesized analogues were chosen to evaluate their cytotoxic activity against...

objective(s): recently, phthalimide derivatives were designed based on ameltolide and thalidomide as they possess a similar degree of anticonvulsant potency due to their phenytoin-like profile. the ability of phthalimide pharmacophore to interact with neuronal voltage-dependent sodium channels was studied in the batrachotoxin affinity assay. therefore, in the present study, a series of 19 compo...

A database consisting of 780 ligand-receptor complexes, termed SB2010, has been derived from the Protein Databank to evaluate the accuracy of docking protocols for regenerating bound ligand conformations. The goal is to provide easily accessible community resources for development of improved procedures to aid virtual screening for ligands with a wide range of flexibilities. Three core experime...

Lead optimization benefits from including structural knowledge of the target. We present a new method that exploits quantitatively NMR amide proton chemical shift perturbations (CSP) on the protein side for protein-ligand docking. The approach is based on a hybrid scoring scheme consisting of a weighted sum of DrugScore, describing protein-ligand interactions, and Kendall's rank correlation coe...

There are numerous approaches have been developed to solve job shop scheduling problems and machines process scheduling problem. Implementation of genetic algorithm for operating system process scheduling is a new idea . Genetic Algorithm is a robust technique for solve process scheduling and optimization problem. There are many type of genetic algorithms have been developed from simple genetic...