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Article
Open AccessDesign, synthesis, and molecular dynamics simulation studies of some novel kojic acid fused 2-amino-3-cyano-4H-pyran derivatives as tyrosinase inhibitors
A novel series of kojic acid fused 2-amino-3-cyano-4H-pyran derivatives were synthesized via a multicomponent reaction involving kojic acid, benzyloxy benzaldehyde, and malonitrile as tyrosinase inhibitors. Su...
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Article
Design, synthesis, molecular modeling and DNA-binding studies of new barbituric acid derivatives
Cancer disease is develo** all over the world mainly in develo** countries. We should learn more about DNA–ligand interactions to design new drugs that target biological activities like transcription, repl...
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Article
An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation
Life expectancy is growing especially in developed countries. In this regard, aging-associated diseases such as Alzheimer’s disease (AD) are more common. Multi interconnected pathological factors involved in A...
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Article
Effect of substitution on the binding affinity of 5-bezylidenebarbituric acid derivatives to ctDNA: in silico and in vitro studies
Cancer is the second leading cause of death worldwide. Drug researchers have encouraged by the growth of cancer incidence and low efficacy of current treatment to discover new drugs. Targeting specific regions...
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Article
From Venom to AChE Inhibitor: Design, Molecular Modeling, and Synthesis of a Peptidic Inhibitor of AChE
Alzheimer’s disease (AD) is an irreversible and progressive brain disorder that slowly destroys memory and cognitive skills. The current treatment of AD mainly focused on the restoring of ACh levels through ac...
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Article
Chemical Composition of the Essential Oils from the Aerial Parts of Eryngium bornmuelleri
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Article
Kamonolol acetate from Ferula pseudalliacea as AChE inhibitor: in vitro and in silico studies
Alzheimer’s disease is one of the most common causes of dementia. Acetylcholinesterase has been considered as the main therapeutic target in the treatment of Alzheimer’s disease. Natural products are the riche...
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Article
Insights into the current status of privileged N-heterocycles as antileishmanial agents
Leishmania, one of the most important neglected tropical diseases, is endemic in several regions of the world and hence regarded as a serious threat to public health. Major difficulties with current chemothera...
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Article
Structural Insight into Binding Mode of 9-Hydroxy Aristolochic Acid, Diclofenac and Indomethacin to PLA2
Phospholipase A2 (PLA2) catalyzes the hydrolysis of phospholipids into arachidonic acid and lysophospholipids. Arachidonic acid is modified by cyclooxygenases into active compounds called eicosanoids that act as ...
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Article
Molecular Modeling of Human CCR2 Receptor within POPC Lipid Bilayer
Chemokine receptor 2 (CCR2), a G-protein coupled receptor (GPCR), is a critical target for several inflammatory and autoimmune diseases. The main restriction on designing desirable antagonists against CCR2 is ...
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Article
Quantum chemical analysis of potential anti-Parkinson agents
Monoamine oxidases (MAOs) are amine oxidoreductase falvoenzymes that belong to the integral proteins of the outer mitochondrial membrane. MAO exists in two distinct isoforms; MAO-A and MAO-B. Inhibition of MAO...
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Article
Molecular docking and quantum mechanical studies on biflavonoid structures as BACE-1 inhibitors
Beta-site amyloid precursor protein cleaving enzyme (BACE-1) is a well-known therapeutic target for Alzheimer disease (AD) due to its characteristic role in the pathogenesis of AD. Numerous researches have bee...
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Article
Cytotoxic activity assessment and c-Src tyrosine kinase docking simulation of thieno[2,3-b] pyridine-based derivatives
Thienopyridine derivatives possess various promising biological properties and particularly cytotoxic effect. In vitro cytotoxic activities of some thienopyridine analogous were evaluated by MTT reduction assa...
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Article
Ab initio modeling of a potent isophthalamide-based BACE-1 inhibitor: amino acid decomposition analysis
β-Secretase or β-site amyloid precursor protein cleaving enzyme (BACE-1) is a membrane-associated aspartyl protease that catalyzes the first step in the formation of amyloid β plaques responsible for Alzheimer...
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Article
Open AccessComparative amino acid decomposition analysis of potent type I p38α inhibitors
p38α is a member of mitogen-activated protein kinases (MAPK) considered as a prominent target in development of anti-inflammatory agents. Any abnormality in the phosphorylation process leads to the different h...
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Article
Response surface methodology in docking study of small molecule BACE-1 inhibitors
Computational evaluation of ligand-receptor binding via docking strategy is a well established approach in structure-based drug design. This technique has been applied frequently in develo** molecules of bio...
