Aim: SARS-CoV-2, an emerging betacoronavirus, is the causative agent of COVID-19. Currently, there are few specific and selective antiviral drugs for treatment vaccines to prevent contagion. However, their long-term effects can be revealed after several years, new COVID-19 should continue investigated. Materials & methods: In first step our study we identified, through a gene expression ana...

Abstract: Aim and Background: Mycobacterium tuberculosis (TB) remains the leading cause of human death posing one most serious threats to public health around world. New strategies need be developed combat growing danger by multidrug resistance. The present study aims screen three different compounds inhibiting binding pocket Regulatory Repressor Protein EthR tuberculosis. In this we performed ...

A set of Xanthohumol derivatives were selected and molecular docking studies of these ‎compounds on thioredoxin reductase were conducted. Based on new structural patterns using in ‎silico-screening study, new potent lead compounds were designed. The results due to validated ‎docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, ‎Val44 and Gly132 are the main a...

Three heuristic algorithms: simulated annealing, genetic algorithm, and Tabu search were compared to molecular docking procedure using 3 protein-ligand systems. Statistical analysis of the results indicated that the Tabu search showed the best performance in terms of locating solutions close to the crystallographic ligand conformation. From the comparisons, a hybrid search algorithm was propose...

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...

In this work we develop a method for fluid dynamically driven assembly in three dimensions and demonstrate its applicability to the development of programmable matter. Towards this end, we investigate docking of a single block onto a larger structure using detailed numerical simulations and experiments. Our simulation results show that a block whose degrees of freedom are limited is able to ali...

Tuberculosis (TB) is a reemerging disease that remains as a leading cause of morbidity and mortality in humans. To identify and characterize a T-cell epitope suitable for vaccine design, we have utilized the Vaxign server to assess all antigenic proteins of Mycobacterium spp. recorded to date in the Protegen database. We found that the extracellular protein 85B displayed the most robust antigen...

Nanoparticles (NPs) have been widely used in medical and therapeuticapplications. However, their albumin binding and their cytotoxicity assays havenot been well explored. In his study, the interaction of NiO NPs with human serumalbumin (HSA) was explored by circular dichroism (CD) study, molecular dockingand dynamic studies. Afterwards the cytotoxicity of NiO NPs against...