The generation and evaluation of molecular complexes in order to predict binding modes of protein ligand complexes, is still a challenging task. Many different algorithms and approaches try to solve the molecular docking problem. Within this work we introduce the open source docking platform ParaDockS (Parallel Docking Suite) [1], that allows the convenient incorporation of existing and new app...

Three-dimensional (3D) pharmacophore modeling is a technique for describing the interaction of a small molecule ligand with a macromolecular target. Since chemical features in a pharmacophore model are well known and highly transparent for medicinal chemists, these models are intuitively understandable and have been increasingly successful in computational drug discovery in the past few years. ...

Mediterranean Carthamus tinctorius (Safflower) is used for treatment of inflammatory conditions and neuropsychiatric disorders. Recently C. tinctorius lignans arctigenin and trachelogenin but not matairesinol were described to interfere with the activity of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase (IDO) in peripheral blood mononuclear cells in vitro. We examined a potential direc...

Leukemia Limfoblastik Akut (LLA) merupakan penyakit hematologi heterogen yang ditandai dengan proliferasi sel limfoid imatur di sumsum tulang, darah tepi, dan organ lainnya karena adanya mutasi pada reseptor JAK. Beberapa tahun terakhir, strategi baru menargetkan protein terkait untuk degradasi seperti Proteolysis targeting chimerics (PROTAC) diteliti. Penelitian ini bertujuan studi in silico a...

Objective: Uses molecular docking and pharmacophore modeling methods to examine the antimalarial activity of apigenin (API) on distinct kinds varieties P. falciparum (Pf) receptors. Methods: Using Autodock 4.0.1 ligandscout software, was conducted multiple types Pf receptors, including lactate dehydrogenase (Oxidoreductase), Enoyl-acyl carrier-protein Triose-phosphate (Isomerase), plasmepsin II...

In vitro testing showed that awar (Ficus septica Burm. L ) leaf had an anticancer activity. Ethanol extract from awar-awar leaves could selectively inhibit cancer cell growth with IC50 values, there were MCF7 breast cells (48 µg/ml), HeLa cervical (122.4 µg/mL), and WiDR (75.9 µg/mL). However, the active compounds play a role in inhibiting three are not yet found. Therefore, this research carri...

Penyakit kanker payudara disebabkan oleh adanya pertumbuhan sel-sel yang tidak normal dan terkontrol di dalam payudara. Akar Murbei Hitam (Morus nigra L.) telah diteliti menunjukkan aktivitas sebagai antioksidan antiinflamasi. Berdasarkan paparan tersebut, didapatkan senyawa dari akar diprediksi memiliki antikanker Penelitian ini bertujuan untuk memperoleh kandidat baru serta membuktikan bahwa ...

cGMP-binding cGMP-specific PDE, PDE5 plays a key role in the hydrolysis of cyclic guanidine monophosphate. Because cGMP mediates vascular functions, a PDE5 inhibitor that elevates cGMP level is an attractive means for vasodilatation and treatment of erectile dysfunction. In this paper we report the elucidation of the common pharmacophore hypothesis of different classes of PDE5 inhibitors. Using...

The advent of Multi Drug Resistant (MDR) strain of Mycobacterium tuberculosis (TB) necessitated search for new drug targets for the bacterium. It is reported that 3.3% of all new tuberculosis cases had multidrug resistance (MDR-TB) in 2009 and each year, about 0.44 million MDR-TB cases are estimated to emerge and 0.15 million people with MDR-TB die. Keeping such an alarming situation under cons...

Herbal medicines have become strongly preferred treatment to reduce the negative impacts of diabetes mellitus (DM) and its severe complications due to lesser side effects and low cost. Recently, strong anti-hyperglycemic effect of Euphorbia thymifolia Linn. (E. thymifolia) on mice models has reported but the action mechanism of its bioactive compounds has remained unknown. This study aimed to e...