Pseudomonas aeruginosa is an opportunistic bacterium known for causing chronic infections in cystic fibrosis and chronic obstructive pulmonary disease (COPD) patients. Recently, several drug targets in Pseudomonas aeruginosa PAO1 have been reported using network biology approaches on the basis of essentiality and topology and further ranked on network measures viz. degree and centrality. Till d...

BACKGROUND Obesity is a chronic non-communicable disease that affects a lot of people worldwide. Current management strategies for obesity include dietary management, physical exercises and pharmacological agents but sustenance of weight loss is still a problem. Perilipin 1 is a lipid droplet protein that is involved in lipolysis in adipose tissue. Perilipin 1 degradation or knock-out is associ...

COVID-19 merupakan penyakit infeksi saluran pernapasan yang disebabkan oleh virus corona, dan telah menjadi pandemik dari 2019 hingga 2022. Berbagai terapi dilakukan dikembangkan banyak peneliti, termasuk pembuatan vaksin COVID-19. Penelitian ini bertujuan untuk menganalisis potensi senyawa pada kulit kopi sebagai agen penghambat kompleks antara spike glycoprotein SARS-CoV-2 Angiotensin-Convert...

Objective: Mycobacterium tuberculosis (MTB) is a pathogenic bacterium of the Mycobacteriaceae family that causes TB. EthR transcriptional regulator which involved in repression monooxygenase EthA responsible for formation active metabolite Eth. Inhibitors DNA binding protein induce conformational change this repressor, thus preventing its to operator, consequently resulting increased transcript...

Our previous study showed that a triterpene mixture, consisting of echinocystic acid (EA) and oleanolic acid (OA) at a ratio of 4 : 1, dose-dependently ameliorated the hyperlipidemia and atherosclerosis in rabbits fed with high fat/high cholesterol diets. This study was aimed at exploring the mechanisms underlying antihyperlipidemic effect of EA. Molecular docking simulation of EA was performed...

Pesticides are used to control insects and pests. However, their use has become so frequent that they may create problems for non target animal species. Methyl carbamate, sarin, deltamethrin and endosulfan pesticides are used to control insects and pests. In the current study computational prediction of binding of these pesticides on human oxyhaemoglobin using Molegro Virtual Docker (MVD) and e...

A novel approach to incorporate water molecules in protein-ligand docking is proposed. In this method, the water molecules display the same flexibility during the docking simulation as the ligand. The method solvates the ligand with the maximum number of water molecules, and these are then retained or displaced depending on energy contributions during the docking simulation. Instead of being a ...

Solving the software dependency issue under the HPC environment has always been a difficult task for both computing system administrators and application scientists. This work would like to tackle the issue by introducing the modern container technology, the Docker, to be specific. By integrating the auto-scaling feature of service discovery with the light-weight virtualization tool, the Docker...

Context: Virtual machines provide isolation of services at the cost of hypervisors and more resource usage. This spurred the growth of systems like Docker that enable single hosts to isolate several applications, similar to VMs, within a low-overhead abstraction called containers. Motivation: Although containers tout low overhead performance, do they still have low energy consumption? Methodolo...

Some novel sulfonamide-derivatives were designed to develop kinase inhibitors. The molecular docking study was performed for the compounds against epidermal growth factor receptor T790M/L858R (TMLR) (PDB ID: 5EDQ) identify new drug candidates treating cancer. Binding free energy calculated by Molegro virtual docker (MVD) select most promising hits. corresponding score values into EGFR of 4b gav...