BACKGROUND The prediction of drug-protein interaction (DPI) plays an important role in drug discovery and re-positioning. Unfortunately, traditional experimental validation of DPIs is expensive and time-consuming. Therefore, it is necessary to develop in silico methods for the identification of potential DPIs. METHOD In this work, the identification of DPIs was performed by the generated recommendation

BACKGROUND Pyrrole compounds having a heterocyclic structure are the most researched and biological activities such as antioxidant and anticancer. OBJECTIVE Herein is a first effort to study the significance of heterocyclic compounds to include pyrrole and triazolidine-3,5-dion moiety, on the pharmacokinetic, antioxidant activity and cytotoxic activity on MCF-7 and MCF-12A cell lines. METHOD The molecular

INTRODUCTION Aptamers are emerging newer therapeutics and diagnostics can be designed to bind any kind of target proteins. Vascular endothelial damage by the excess amount of nitric oxide production in systemic circulation leads to the secretion of inflammatory chemoattractant and cell adhesion, which is the prime pro-atherogenic events in the formation of plagues at atrial intimal layers due to oxidation

BACKGROUND Many techniques to design chemical libraries for screening have been put forward over time. General use libraries are still important when screening against novel targets and their design has relied on the use of molecular descriptors, while chemotype or scaffold analysis has been used less often. OBJECTIVE We describe a simple method to assess chemical diversity based on counts of the chemotypes

BACKGROUND Study of 573 genome sequences belonging to SARS, MERS and SARS-CoV-2 (CoVID-19) viruses. OBJECTIVE To compare the virus sequences, which originate from different places around the world. METHODS Alignment free methods for representation of sequences and chemometrical methods for analyzing of clusters. RESULTS Majority of genome sequences are clustered with respect on virus type, but some

The article for the journal Current Computer-Aided Drug Design has been removed by the Publisher due to acute language inconsistencies and grammatical errors. Bentham Science apologizes to the readers of the journal for any inconvenience this may cause. The Bentham Editorial Policy on Article Withdrawal can be found at https://benthamscience.com/editorialpoliciesmain.php BENTHAM SCIENCE DISCLAIMER

The article for the journal Current Computer-Aided Drug Design has been removed by the Publisher due to acute language inconsistencies and grammatical errors. Bentham Science apologizes to the readers of the journal for any inconvenience this may cause. The Bentham Editorial Policy on Article Withdrawal can be found at https://benthamscience.com/editorialpoliciesmain.php BENTHAM SCIENCE DISCLAIMER

AIMS Design of sulfonamide-triazine derivatives as JAK1 inhibitors. BACKGROUND JAK1 is a kinase involved in different autoimmune diseases. JAK1 inhibitors have shown promising results in treating autoimmune diseases. OBJECTIVES To design new JAK1 inhibitors based on sulfonamides-triazine conjugates capable of binding interactions comparable to observed interactions anchoring potent crystallographic

BACKGROUND Search for new drug targets is becoming imperative these days given that marketed chemotherapeutic drugs have lost their efficacy against harmful agents because of adaptability to climatic changes and co-evolving vectors to new hosts. In the wake of such challenge prominence of biochemical studies is increasing by way of exploring selective enzymes and investigating their structural and

BACKGROUND AT1R (Angiotensin II type 1 receptor) is the main component of RAS (renin-angiotensin system) system which activates when ANG II (angiotensin II) binds to it. AT1R helps in maintaining osmotic homeostasis and blood pressure regulation. A huge number of polymorphism is associated with AT1R and few of them were studied and found to be associated with the diseases and drug efficacy. Although

INTRODUCTION Insect growth and metamorphosis are strictly dependent on the structural changes that occur in chitin containing tissues and organs. Chitin synthase catalyzes chitin polymerization by β-(1, 4) glycosidic linkage of Nacetyl-D-glucosamine (GlcNAc) monomers; the major component of insect cuticles. Targeting this enzyme could be a promising strategy to control insect pests while avoiding adverse

BACKGROUND Diabetes mellitus is a chronic metabolic disorder, characterized by hyperglycemia over a prolonged period, disturbance of fat, protein and carbohydrate metabolism, resulting from defective insulin secretion, insulin action or both. Dipeptidyl peptidase-IV (DPP-IV) inhibitors are relatively a new class of oral hypoglycemic agents that reduces the deterioration of gut-derived endogenous incretin

BACKGROUND The HIV-1 pandemic is undoubtedly the major public-health crisis of our time. The extensive research on HIV has deepened our understanding of its pathogenesis and transmission dynamics. Some new entity molecules have been approved by the FDA for HIV treatment but till now protective vaccine remains elusive. Scientists are targeting many important proteins of HIV-1; gp41, gp120, CCR5 coreceptor

INTRODUCTION The outburst of the novel coronavirus COVID-19, at the end of December 2019 has turned itself into a pandemic taking a heavy toll on human lives. The causal agent being SARS-CoV-2, a member of the long-known Coronaviridae family, is a positive sense single-stranded enveloped virus and quite closely related to SARS-CoV. It has become the need of the hour to understand the pathophysiology

INTRODUCTION In both developing and developed countries, cancer is among the leading causes of millions of deaths. The incidence of cancer is increasing due to environmental changes and modernization of life style. Lung and breast cancer deaths lead in number compared to other cancer deaths. Although the cause of cancer due to external factors like tobacco use, chemicals, radiation, infectious organisms

BACKGROUND In recent years, discovery and development of new drugs play a critical role in cancer therapy. OBJECTIVE In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated. METHODS In this study, 2-choloro-N-(4-methoxyphenyl)acetamide (p-acetamide) and 2-(4-methoxyphenylamino)-2- oxoethyl acrylate (MPAEA) have been synthesized