Few methods use molecular dynamics simulations based on atomically detailed force fields to study the proteinligand docking process because they are considered too time demanding despite their accuracy. In this paper we present a docking algorithm based on molecular dynamics simulations which has a highly flexible computational granularity. We compare the accuracy and the time required with wel...

: The N-methyl-D-aspartate (NMDA) receptors are ionotropic glutamate that participate in excitatory postsynaptic signaling the mammalian central nervous system. In 1980s, octreotide first became available for treatment of acromegaly. acromegaly patients and healthy volunteers, somatostatin its analogs, such as lanreotide, dramatically decrease release GH. this study, we investigated effect octr...

Curcumin derivatives which are very potent antioxidant, free radical scavenger and known inhibitor of dioxygenases have been extensively studied to explore their potential utilization in chemoprevention. The main objective of the present work is to perform a docking analysis of curcumin derivatives: Tetrahydrocurcumin (THC), Bisdemethoxy curcumin (BDC). Docking studies of these were performed u...

Ca(2+)-ions have a range of affinities to different proteins, depending on the various functions of these proteins. This makes the determination of Ca(2+)-protein affinities an interesting subject for functional studies. We have investigated the performance of two methods - Fold-X and AutoDock vina - in the prediction of Ca(2+)-protein affinities. Both methods, although based on different energ...

Boesenbergia rotunda L., commonly known as fingerroot, is recognized one of Indonesia's medicinal plants with significant potential for treating various diseases, including atherosclerosis. This study aims to analyze the anti-atherosclerosis bioactive compounds found in fingerroot by assessing their inhibitory effects on four proteins associated atherosclerosis (CETP, ACAT1, OSC, and sPLA2). Bi...