Academic Articles & Research Papers

Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid

Kaempferol is a ubiquitous flavonoid, found in various plants having a wide range of known pharmacological activities, including antioxidant, antiinflammatory, anticancer, antiallergic, antidiabetic, neuroprotective, cardioprotective and an...

Study on the Active Constituents and Underlying Mechanisms of Renshen Yangying Decoction Against Angina Pectoris Based on Integrated Serum Pharmacochemistry, Network Pharmacology, Molecular Docking, and Experimental Validation.

Xanthine oxidase inhibitory evaluation of prenylated flavonoids from peanut (Arachis hypogaea L.) shells: in vitro and in silico molecular docking studies.

Network pharmacology, molecular docking and in vitro experimental validation to unveil antidiabetic mechanism of Areca Catechu.

In Silico and In Vitro Evaluation of the Antimicrobial and Antioxidant Potential of <i>Mentha</i> × <i>smithiana</i> R. GRAHAM Essential Oil from Western Romania

This study was conducted to identify the volatile compounds of Mentha × smithiana essential oil (MSEO) and evaluate its antioxidant and antibacterial potential. The essential oil (EO) content was assessed by gas chromatography–mass spectrom...

Evaluation of resistance modulation in MDR Pseudomonas aeruginosa and Klebsiella pneumoniae using peppermint oil nanoemulsion: integrating antibacterial assays and molecular modeling

IntroductionMultidrug-resistant urinary tract pathogens, primarily Klebsiella pneumoniae and Pseudomonas aeruginosa, represent a significant and growing public health challenge. The overuse of antibiotics has accelerated the development of ...

Multifunctional properties of Phlomis aurea extracts: In-vitro antioxidant, antimicrobial, anticancer, potent repellency against two mosquito vectors and molecular docking studies

Abstract To develop economically viable and environmentally benign methodologies for organic reactions and reveal the practical utility of transitional natural compounds and their derivatives. In addition, a new research method to conduct d...

X-ray crystal structure, UV–Vis and NMR spectroscopic, and molecular docking studies of pyribencarb isomers

Abstract The crystal structures of the pyribencarb E and Z stereoisomers were determined using single-crystal X-ray crystallography. The isomers were confirmed a single data respectively by crystal analysis, LC-UVD mass spectrometry, and NM...

Evaluating the Effects of Molecular Dynamic And Docking of Abemaciclib, Hymenialdisine, and Indirubin on CDK-2 Inhibition by Simulation Study

Background & objectives: Cyclin-dependent kinase 2 (CDK-2) is a serine/threonine protein kinase with regulatory activity in the cell cycle. Inhibitors of this protein are the treatment of choice for a variety of cancers by stopping the cell...

Computational methods meet in vitro techniques: A case study on fusaric acid and its possible detoxification through cytochrome P450 enzymes

Mycotoxins are known environmental pollutants that may contaminate food and feed chains. Some mycotoxins are regulated in many countries to limit the trading of contaminated and harmful commodities. However, the so-called emerging mycotoxin...

Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis

Scoring functions are key elements in docking protocols as they approximate the binding affinity of a ligand (usually a small bioactive molecule) by calculating its interaction energy with a biomacromolecule (usually a protein). In this stu...

Multi-Cohort Transcriptomics Combined with Mendelian Randomization Identifies PPARGC1A, NAAA and GIPC2 as NLRP3 Inflammasome-Related Key Genes in Ulcerative Colitis

Jian Cheng, Yangfeng Huang Department of Traditional Chinese Medicine, Sichuan Provincial People’s Hospital, School of Medicine,University of Electronic Science and Technology of China, Chengdu, Sichuan, People’s Republic of ChinaCorrespond...

Molecular docking and mouse modeling suggest CMKLR1 and INSR as targets for improving PCOS phenotypes by minocycline

Polycystic ovary syndrome (PCOS) is the most common cause of women’s infertility. Some inflammatory pathways play a pivotal role in the pathogenesis of PCOS. This study aimed to investigate the possible beneficial effects of minocycline on ...

Isoliquiritigenin Attenuates Staphylococcus aureus Adhesion and Invasion to Counteract Staphylococcus aureus Pathogenicity and Infection

IntroductionMethicillin-resistant Staphylococcus aureus (MRSA) is a major clinical challenge due to its virulence and multidrug resistance. Antivirulence strategies targeting key pathogenic mechanisms without affecting bacterial viability p...

Effects of urea, metal ions and surfactants on the binding of baicalein with bovine serum albumin

The interaction of baicalein with bovine serum albumin (BSA) was investigated with the help of spectroscopic and molecular docking studies. The binding affinity of baicalein towards BSA was estimated to be in order of 105 M−1 from fluoresce...

Efficacy of heel lifts versus calf muscle eccentric exercise for mid-portion Achilles tendinopathy (the HEALTHY trial): study protocol for a randomised trial

Abstract Background Mid-portion Achilles tendinopathy is a common musculoskeletal condition characterised by degeneration of the Achilles tendon, which causes pain and disability. Multiple non-surgical treatments have been advocated for thi...

SARS-CoV-2 Omicron BA.2.75 Variant May Be Much More Infective than Preexisting Variants Based on In Silico Model

Previously, we developed a mathematical model via molecular simulation analysis to predict the infectivity of six SARS-CoV-2 variants. In this report, we aimed to predict the relative risk of the recent new variants of SARS-CoV-2 based on o...

Effective analysis of neurotoxicity and mechanisms of dioctyl terephthalate using network toxicology

ObjectiveDioctyl terephthalate (DOTP), a widely used plasticizer in food packaging and environmental materials, has raised concerns regarding its potential impact on human health. This study aims to investigate the neurotoxicity-related mec...

Emodin inhibits Newcastle disease virus replication via regulating the phosphorylation levels of eEF2K/eEF2 and targeting viral N protein to reduce viral protein production

Newcastle disease (ND) caused by Newcastle disease virus (NDV) infection is a highly contagious avian disease that causes substantial threat to the global poultry industry. Emodin (EMO), a member of the free anthraquinone compounds derived ...

UPLC-MS/MS Metabolomics Reveals Babao Dan’s Mechanisms in MASH Treatment with Integrating Network Pharmacology and Molecular Docking

Background: Metabolic dysfunction-associated steatohepatitis (MASH) is a progressive disease that easily develops into cirrhosis and hepatocellular carcinoma, but its pathogenesis is not clear, and most therapeutic drugs have obvious limita...