Type 2 diabetes mellitus (T2DM) is characterized by elevated blood glucose levels and can lead to serious complications such as nephropathy, neuropathy, retinopathy cardiovascular disease. The aim of this work identify investigate the inhibition mechanism natural flavonoids phenolics acids against, α-amylase (αA) α-glucosidase (αG). Therefore, we used different approaches; conceptual DFT pharmacophore mapping in addition molecular mechanics, dynamics docking simulations. Whereas, a close...

A novel coronavirus, previously designated 2019-nCoV, was identified as the cause of a cluster pneumonia cases in Wuhan, city Hubei Province China, at end 2019. Our objective focuses on silico study to screen for an alternative drug that can block activity angiotensin converting enzyme 2 (ACE2), which is key protein physiology Covid-19, necessary entry SARS-Cov-2 virus into host's cells using natural compounds especially phenolic antioxidants, polyphenolics and pharmaceutically...

The spread of corona-virus disease 2019 (COVID-19) has been faster than any other corona-viruses that have succeeded in crossing the animal-human barrier. This disease, caused by severe acute respiratory syndrome 2 (SARS-CoV-2/2019-nCoV) posing a serious threat to global public health and local economies. There are three responsible for this disease; SARS-CoV-2, SARS-CoV MERS-CoV. Whereas our goal is test affinity new class compounds obtained from hybridization Chloroquine, Amodiaquine...

This work concerns the site–site interaction study of 256 particles using Buckingham potential model. We have calculated new parameters an iterative algorithm with a mean square method. adapted model allows determining characteristics for each state point. applied this to liquefied natural gas LNG properties methane-nitrogen and methane–nitrogen–ethane mixtures by molecular dynamics. thermodynamic, dynamic structural both microcanonical NVT isothermal-isobaric NPT ensembles binary ternary...

The accumulation of free radicals in the body develops chronic and degenerative diseases such as cancer, autoimmune diseases, rheumatoid arthritis, cardiovascular neurodegenerative diseases. first aim this work was to study chemical composition Inula Montana essential oil using GC-FID GC/MS analysis antioxidant activities radical scavenging (DPPH) Ferric -Reducing Antioxidant Power (FRAP) tests. second describe assess activity computational Superoxide Dismutase (SODs) ctDNA inhibition....

Molecular Docking and Simulation studies of Farnesyl Trasnferase with the potential inhibitor TheflavinR. Balajee, M. S. Dhana Rajan

In the current investigation, QSAR studies have been performed on fifty-four analogs of 2-phenyl-1H-indole analogs, which antiproliferative activity against two cancer cells lines MDA MB231 and MCF-7.Partial least square (PLS) regression exhibited a good correlation between fitted observed biological activities. The descriptive predictive performances models assessed validated through internal external validations. leave-one-out cross-validation R2CV, bootstrapping coefficients R2boots...

Angiogenes is therefore appears to be a complex phenomenon, finely regulated by various activators (pro-angiogenic factors) and inhibitors (anti-angiogenic factors). Among the pro-angiogenic factors, VEGF (Vascular Endothelial Growth Factor) seems one of main players in tumor angiogenesis. It exerts its activity attaching surface receptors with tyrosine kinase (VEGFR). The aim this research was bioinformatical study VEGFR inhibition essential oils Inula viscosa.Analyses obtained...

This study consists to develop program of molecular dynamics and setup a method for calculations combined with ab initio (DFT HF) undertake theoretical investigations on products 4-hydroxy-chromen-2-one, 5,7-dihydroxy-4-methyl coumarin 7-hydroxy-4methyl coumarin.Studies were undertaken through use various both isothermal-isobaric NPT canonical NVT these products.It is showed that the classical approach gives good performances by means simulation dynamics.Density functional theory...

Background: Molecular modeling methods are now used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, polymeric systems. Most current drugs target enzymes. This theoretical approach enables predict mode interaction a ligand with its receptor. The inhibition Angiotensin-converting enzyme (ACE) is an important in treatment Heart failure (HF). three families Diuretic for inhibiting ACE. Our work study molecular between...

Many pro-angiogenic factors acting directly or indirectly on the proliferation and differentiation of endothelial cells have been highlighted, in particular: VEGF (‘Vascular Endothelial Growth Factor’), FGF (‘Fibroblast PDGF (‘Platelet-Derived exerts its activity by binding to surface receptors with tyrosine kinase (VEGFR). The first objective this study was elucidate composition essential oil roots Scolymus grandifloras Desf. second aim describe intra-species variation natural populations...

Background: Inhibition of aromatase enzyme presents the key in Breast cancer treatment actually an important number synthetics and natural inhibitors this were studied. However, steroidal synthetic identified as most efficient ones, indeed, commercialized breast is steroidal. On other hand, have also provided good activities via (Gingerol, Capsaïcine, Rhizome). Methods: In work, we present a comparative, theoretical study by means molecular docking conceptual DFT (Density functional theory)...

Inhibition of Acetylcholinesterase (AChE) is an important approach for Alzheimer's disease (AD) treatment.Different synthetic and natural inhibitors are used inhibition.Synthetic Polyphenols (Tacrine, Donepezil, Rivastigmine, Galantamine) Natural molecules from Green tea which mainly contains catechins (Epicatechin, Epicatechin Gallate, Epigallocatechin, Epigallocatechin Gallate) to inhibit Acetylcholinesterase.In this work we use molecular docking methods identify the ligand has best...

The excess free radicals not neutralized by the antioxidant defenses damage essential macromolecules of our cells, causing abnormalities in expression genes and membrane receptors, cell proliferation or death, immune disorders, mutagenesis, deposits proteins lipofuschin tissues. first objective this study was to elucidate composition oil aerial root part Centaurea sulphurea during beginning vegetative cycle (March), flowering stage (April) full bloom (May/June) using GC/FID GC/MS. second aim...

Hypertension, or elevated arterial blood pressure, is a substantial public health problem. The two 11β hydroxysteroid dehydrogenase (11β HSD) isozymes catalyze the interconversion of cortisol and cortisone. Our research consists in studying inhibition enzymes with some derivatives 1,2,4 triazoles by means molecular docking dynamics approaches. interactions between studied inhibitors our target were further explored through simulations, presence water molecules. study was done for best der...

The protein Glycogen Synthase Kinase 3-Beta (GSK-3β), is a promising therapeutic target for treating various diseases such as neurodegenerative disorders, diabetes, inflammation and cancer. This study aims to investigate the potential of compounds targeting or carbohydrate metabolism selectively inhibit GSK3β by binding its ATP site. To achieve this goal, we filtered database 49367 molecules involved in using computational analyses, including pharmacophore modeling, molecular docking,...

Results and DiscussionWe realized our simulation for the SP1, SP4, SP8 points taken from phase diagram using LJ potential model.Then we have compared obtained properties to evaluate efficiency

Our work focuses on the study of technological process making a soft cheese, five samples were subject our investigations. These analyzed during period high lactation (January to March 2017). Microbiological and biochemical tests carried out microbial groups pathogenic organisms. Biochemical identifications are performed target most likely bacteria. All results have been compared is validated by contribution experimental as well theoretical show compatibilities validation norm. The...