: 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...

Aims: This paper aimed to investigate the antiviral drugs against Sars-Cov-2 main protease (MPro) using in silico methods.
 Material and Method: A search was made for PubChem database such as Bictegravir, Emtricitabine, Entecavir, Lamivudine, Tenofovir, Favipiravir, Hydroxychloroquine, Lopinavir, Oseltamavir, Remdevisir, Ribavirin, Ritonavir were included our study. The protein structure o...

Background: Ofloxacin is a fluoroquinolone antibiotic very useful in the treatment of several bacterial infections. The Thiazolidinone ring system represents privileged structure drug discovery. multi-drug-resistant tuberculosis bacteria infects many people worldwide and disease kills 1.8 million annually, so combination ofloxacin-thiazolidinone ...

Protein-ligand docking is an essential step in modern drug discovery process. The challenge here is to accurately predict and efficiently optimize the position and orientation of ligands in the binding pocket of a target protein. In this paper, we present a new method called PSOVina which combined the particle swarm optimization (PSO) algorithm with the efficient Broyden-Fletcher-Goldfarb-Shann...

Open screening endeavors play and will play a key role to facilitate the identification of new bioactive compounds in order to foster innovation and to improve the effectiveness of chemical biology and drug discovery processes. In this line, we developed the new web server MTiOpenScreen dedicated to small molecule docking and virtual screening. It includes two services, MTiAutoDock and MTiOpenS...

Protection of the enzyme acetylcholinesterase (AChE) from the toxic effects of organophosphate insecticides and chemical warfare agents (OPs) may be provided by inhibitors that bind at the peripheral binding site (P-site) near the mouth of the active-site gorge. Compounds that bind to this site may selectively block access to the acylation site (A-site) catalytic serine for OPs, but not acetylc...

In this study we introduce a rescoring method to improve the accuracy of docking programs against mPGES-1. The rescoring method developed is a result of extensive computational study in which different scoring functions and molecular descriptors were combined to develop consensus and rescoring methods. 127 mPGES-1 inhibitors were collected from literature and were segregated into training and e...

Abstrak.Parasetamol, fenasetin, dan asetanilida merupakan tiga senyawa yang sering digunakan sebagai analgesik anti-inflamasi. Perbandingan efektivitas ketiga tersebut dapat dipelajari menggunakan metode molecular docking. Reseptor diperoleh dari RCsB dengan PDB ID:COX6 kemudian disiapkan pada software AutoDock-Tools 1.5.6. Sedangkan ligan adalah parasetamol, di unduh struktur 2D dalam format ....