IT-based scientific research requires high computational resources. The limitaton on funding and infrastructure led the high performance computing era from supercomputer to cluster and grid computing technology. Parallel application running well on cluster computer as well as supercomputer, one of the type is embarassingly parallel application. Many scientist loves EP because it doesn’t need an...

A simple one-pot and efficient synthetic method for the synthesis of pyrimido[4,5-c]pyridazine by a multicomponent reaction. The compounds are study their inhibitory activities towards AKT1 pathways using in silico method. It was found that all have binding energy lower than -7.9 kcal/mol compound 3a is most active with -9.65 kcal/mol, which been performed autodock vina.

The main aim of this study is to determine the bioactive compounds which have drug-like properties and has potential combat spike-glycoprotein SARS-CoV-2. 6LXT protein covid-19 was chosen from data bank as a target protein. are potentially capable bind with were picked PubChem database docked using tool Autodock 4.2. Molecular docking molecules done best conformations ligands grid s

One of the challenges in biocomputing is to enable the efficient use of a wide variety of rapidly evolving computational methods to simulate, analyze and understand the complex interactions of molecular systems. Our laboratory investigates several areas including molecular visualization, protein-ligand docking, protein-protein docking, molecular surfaces and the derivation of phenomenological p...

MptpB is an essential secreted virulence factor for M. tuberculosis. Inhibition of MptpB impairs mycobacterial survival in host macrophages and thus helps reduce tuberculosis infections. However, the binding mode of the biphenyl inhibitors, which are known as some of the most potent MptpB inhibitors, remains unclear. In this study, to understand the interactions between biphenyl inhibitors and ...

Many heterocyclic amines (HCA) present in cooked food exert a genotoxic activity when they are metabolised (N-oxidated) by the human cytochrome P450 1A2 (CYP1A2h). In order to rationalize the observed differences in activity of this enzyme on a series of 12 HCA, 3D-QSAR methods were applied on the basis of models of HCA-CYP1A2h complexes. The CYP1A2h enzyme model has been previously reported an...

This paper surveys the contents of the special issue on Emerging Computational Methods for the Life Sciences Workshop with six contributed papers. They cover a rich variety of topics on interface of life sciences and computation which in detail are parallelizing two popular micro array data analysis techniques using the Simple Parallel R Interface (SPRINT); parallelization of PEMer structural v...

Diseases characterized by out-of-control cell growth are known as cancer. One of the most important mechanisms for handling it is the inhibition of the human topoisomerase II receptor. In same context while studying the treatment of cancer we found the significant effects of the derivatives of the sulfonamides, this promotes us to design novel derivatives by the means of in-silico resources wit...

We have prepared and studied a series of new brassinosteroid derivatives with a p-substituted phenyl group in the side chain. To obtain the best comparison between molecular docking and biological activities both types of brassinosteroids were synthesized; 6-ketones, 10 examples, and B-lactones, 8 examples. The phenyl group was introduced into the steroid skeleton by Horner-Wadsworth-Emmons. Th...