Computational insights into the stereo-selectivity of catechins for the inhibition of the cancer therapeutic target EGFR kinase.

The epidermal growth factor receptor (EGFR) plays a crucial role in regulating cellular growth and survival, and its dysregulation is implicated in various cancers, making it a prime target for cancer therapy. Natural compounds known as catechins have garnered attention as promising anticancer agents. These compounds exert their anticancer effects through diverse mechanisms, primarily by inhibiting receptor tyrosine kinases (RTKs), a protein family that includes the notable member EGFR.

Analysis of some flavonoids for inhibitory mechanism against cancer target phosphatidylinositol 3-kinase (PI3K) using computational tool.

Cancer has been one of the leading causes of mortality worldwide over the past few years. Some progress has been made in the development of more effective cancer therapeutics, resulting in improved survival rates. However, the desired outcome in the form of successful treatment is yet to be achieved.

Nano-Formulating Besifloxacin and Employing Quercetin as a Synergizer to Enhance the Potency of Besifloxacin against Pathogenic Bacterial Strains: A Nano-Synergistic Approach.

The present study applied a nano-synergistic approach to enhance besifloxacin's potency via nano-formulating besifloxacin on gold nanoparticles (Besi-AuNPs) and adding quercetin as a natural synergistic compound. In fact, a one-pot AuNP synthesis approach was applied for the generation of Besi-AuNPs, where besifloxacin itself acted as a reducing and capping agent. Characterization of Besi-AuNPs was performed by spectrophotometry, DLS, FTIR, and electron microscopy techniques.

Molecular interaction of a putative inhibitor with bacterial SHV, an enzyme associated with antibiotic resistance.

Tackling the ever-looming threat of antibiotic resistance remains a challenge for clinicians and microbiologists across the globe. Sulfhydryl variable (SHV) is a known bacterial enzyme associated with antibiotic resistance. The SHV enzyme has many variants.

In depth molecular interaction analyses of the complex of a proposed CTXM-inhibitor bound to the bacterial enzyme.

A against bacteria can be given as, ''. Occurrence of drug resistance attributable to CXTM-variants in bacterial pathogens is widespread. In line with our above proposed thumb rule, the present article employed concatenation of virtual screening, docking and simulation to identify a potent in silico validated anti-CTXM-14 ligand.

Inflammation targeted nanomedicines: Patents and applications in cancer therapy.

Evident role of inflammation in cancer development and progression prompted the application of anti-inflammatory medications as a therapeutic strategy. The major bottleneck for the anti-inflammatory drugs is targeted delivery to the cancerous cell. Nanotechnology has provided safe and effective way for targeted cancer therapy.

Molecular interaction of inhibitors with human brain butyrylcholinesterase.

Alzheimer's disease is a topic of deep research interest across the global scientific community. Butyrylcholinesterase (BuChE) is an important enzyme, and an interesting anti-Alzheimer's target. Identification or fresh design of promising BuChE-inhibitors is warranted.

Concatenation of molecular docking and molecular simulation of BACE-1, γ-secretase targeted ligands: in pursuit of Alzheimer's treatment.

Introduction: Alzheimer's disease (AD), the most predominant cause of dementia, has evolved tremendously with an escalating frequency, mainly affecting the elderly population. An effective means of delaying, preventing, or treating AD is yet to be achieved. The failure rate of dementia drug trials has been relatively higher than in other disease-related clinical trials.

Can manipulation of gut microbiota really be transformed into an intervention strategy for cardiovascular disease management?

Recent advancement in manipulation techniques of gut microbiota either ex vivo or in situ has broadened its plausible applicability for treating various diseases including cardiovascular disease. Several reports suggested that altering gut microbiota composition is an effective way to deal with issues associated with managing cardiovascular diseases. However, actual translation of gut microbiota manipulation-based techniques into cardiovascular-therapeutic approach is still questionable.

Genotyping of interleukins-18 promoters and their correlation with coronary artery stenosis in Saudi population.

Background: Complex coronary atherosclerotic lesions often lead to coronary occlusion, clinically represented as a single-vessel disease (SVD) and multivessel disease (MVD). These occlusions could hinder the blood flow in coronary arteries that affects appropriate management of the CVD. The current study intended to genotype interleukin (IL)-18 promoter's hotspots (rs187238, rs1946518, and rs1946519) and their possible association with coronary artery stenosis.

High Throughput Virtual Screening and Molecular Dynamics Simulation for Identifying a Putative Inhibitor of Bacterial CTX-M-15.

Background: Multidrug resistant bacteria are a major therapeutic challenge. CTX-M-type enzymes are an important group of class A extended-spectrum β-lactamases (ESBLs). ESBLs are the enzymes that arm bacterial pathogens with drug resistance to an array of antibiotics, notably the advanced-generation cephalosporins.

Molecular interaction of anti-cancer ligands with human brain acetylcholinesterase.

There are a significant number of cases whereby cancer patients belonging to the old age group additionally suffer from cognition decline (a hallmark feature of Alzheimer's disease). Hence, it is understandable that it would be a boon if certain drug molecules could provide health benefits to a patient suffering from cancer as well as Alzheimer's disease. The objective of the work was to identify anticancer molecule(s) whose chemical-skeleton could be used as 'seed' for future design of dual-acting drugs against Alzheimer's disease and cancer.

In silico screening of glycogen synthase kinase-3β targeted ligands against acetylcholinesterase and its probable relevance to Alzheimer's disease.

Alzheimer's disease (AD) is a growing global health concern that affects 10% of the population aged above 65 years. A growing body of evidence indicates that multi-targeted drugs might be useful therapeutic options owing to the heterogeneity of AD pathology. The current study exploited advanced computational biology tools to identify ligands that might display effective binding to two protein targets in the context of AD.

Association of Plasma Fibrinogen Level with Insulin Resistance in Angiographically Confirmed Coronary Artery Disease Patients.

Fibrinogen is an important coagulation factor that plays a key role in thrombus formation. The co-existence of CAD, insulin resistance (IR) and coagulation incongruity are believed to exacerbate the existing condition towards more lethal pathological events.The purpose of current study was to find out a possible association between fibrinogen and IR in CAD patients.

Putative Anti-Cancer Drug Candidate Targeting the 'PLK-1-Polo-Box Domain' by High Throughput Virtual Screening: A Computational Drug Design Study.

Cancer continues to remain a disease of scientific concern. Significant interest in targeting the Polo-Box-Domain (PBD) of Polo-like-kinase-1 (PLK-1) by novel ligands has arisen. The 'cleft' constituted by amino acid residues W414, H538, and K540 is the traditional target of PLK-1-PBD-inhibitors.

Genomic and antimicrobial resistance genes diversity in multidrug-resistant CTX-M-positive isolates of Escherichia coli at a health care facility in Jeddah.

Background: Whole genome sequencing has revolutionized epidemiological investigations of multidrug-resistant pathogenic bacteria worldwide. Aim of this study was to perform comprehensive characterization of ESBL-positive isolates of Escherichia coli obtained from clinical samples at the King Abdulaziz University Hospital utilizing whole genome sequencing.

Methods: Isolates were identified by MALDI-TOF mass spectrometry.

Association of autoimmunity and cancer: An emphasis on proteolytic enzymes.

Cancer and autoimmune diseases are the two devastating conditions that together constitute a leading health problem worldwide. The rising burden of these disorders in the developing world demands a multifaceted approach to address the challenges it poses. Understanding the root causes and specific molecular mechanisms by which the progression of the diseases takes place is need of the hour.

Hepato-protective effect of Allium sativum against immobilization stress in rats.

The purpose of the current study was to examine immobilization stress-induced antioxidant defense changes and estimation of the antioxidant potential of pre and post stress treatment of aqueous garlic extract in rat's liver. For this purpose, male Albino Wistar rats were treated with aqueous garlic extract both pre and after 6 h of immobilization stress. Pro-oxidant status of rat liver was evaluated by determining the levels of reduced glutathione (GSH), thiobarbituric acid reactive substances (TBARS), aspartate aminotransferase (AST), alanine transaminase (ALT), alkaline phosphatase (ALP), glucose, uric acid and the activities of super oxide dismutase (SOD), catalase (CAT) and glutathione-S-transferase (GST).

Molecular interaction of investigational ligands with human brain acetylcholinesterase.

Alzheimer's disease, a neurodegenerative disorder continues to be an area of investigation by the international researchers' fraternity. Despite all the ongoing efforts, the effective set of promising cholinesterase inhibitors available in the market for patients' use is limited. Furthermore, the currently available drugs could provide only a palliative type of treatment instead of providing a complete cure or foolproof prevention.

Interfering PLD1-PED/PEA15 interaction using self-inhibitory peptides: An study to discover novel therapeutic candidates against type 2 diabetes.

Diabetes type 2 (T2D) is a very complex disorder with a large number of cases reported worldwide. There are several reported molecular targets which are being used towards drug design. In spite of extensive research efforts, there is no sure shot treatment available.

Molecular characterization, antimicrobial resistance and clinico-bioinformatics approaches to address the problem of extended-spectrum β-lactamase-producing Escherichia coli in western Saudi Arabia.

The goal of this study was to genotypically characterize extended-spectrum β-lactamase-producing Escherichia coli isolates from the western region of Saudi Arabia and to identify active antibiotics against these isolates using phenotypic and molecular modeling. In total, 211 ESBL-producing E. coli isolates recovered from heterogeneous clinical specimens were identified by MALDI-TOF.

Mutagenic, antioxidant and wound healing properties of Aloe vera.

Ethnopharmacological Relevance: Aloe vera is a widely used medicinal plant for its various biological activities. This study evaluate possible mutagenic and healing effects of the aqueous extract of A. vera (AEAV) in mice and its oxidant/antioxidant potential in different proficient and deficient Saccharomyces cerevisiae strains.

Silver nanoparticles from leaf extract of Mentha piperita: Eco-friendly synthesis and effect on acetylcholinesterase activity.

Silver nanoparticles (AgNPs) have been used in various medicinal and commercial products because of their exceptional anti-microbial and anti-odor properties. On the other hand, increased commercialization of AgNPs containing products has led to its release into the environment. Thus, studies are needed to assess their impact on the environment as well as on human body.

ADNCD: a compendious database on anti-diabetic natural compounds focusing on mechanism of action.

Diabetes is a deteriorating metabolic ailment which negatively affects different organs; however, its prime target is insulin secreting pancreatic β-cells. Although, different medications have been affirmed for diabetes management and numerous drugs are undergoing clinical trials, no significant breakthrough has yet been achieved. Available drugs either show some side effects or provide only short-term alleviation.

Molecular and enzoinformatics perspectives of targeting Polo-like kinase 1 in cancer therapy.

Cancer is a disease that has been the focus of scientific research and discovery and continues to remain so. Polo-like kinases (PLKs) are basically serine/threonine kinase enzymes that control cell cycle from yeast to humans. PLK-1 stands for 'Polo-like kinase-1'.