Academic Articles & Research Papers

VirtualToxLab™ - In silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report

The VirtualToxLab™ is an in silico tool for predicting the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. It is based on a fully automated protocol and calculates the binding affinity of any molecule of int...

Neurotoxicity of PM_2.5-Bound Multi-Pollutant Mixtures in Parkinson’s Disease: Exploring the <i>INPP5D</i>/SHIP1-PI3K-AKT Axis via an Integrative Multi-Omics Study

Accumulating epidemiological evidence links ambient PM2.5 exposure to elevated Parkinson’s disease (PD) risk, yet the neurotoxicity triggered by PM2.5 multi-pollutant mixtures under real co-exposure scenarios remains insufficiently elucidat...

Antimicrobial topical polymeric films loaded with Acetyl-11-keto-β-boswellic acid (AKBA), boswellic acid and silver nanoparticles: Optimization, characterization, and biological activity

The study examined the antimicrobial and antioxidant potential of pure Acetyl-11-keto-β-boswellic acid (AKBA), boswellic acid (70%) and AKBA loaded nanoparticles as topical polymeric films. The optimized concentration (0.05 % w/v) of pure A...

Coffee Silverskin Phytocompounds as a Novel Anti-Aging Functional Food: A Pharmacoinformatic Approach Combined with In Vitro Study

Coffee became a beverage that was in demand in the world and consequently produced millions of tons of coffee byproducts namely coffee silverskin (CS). Unutilized CS will be waste and cause environmental pollution such as greenhouse gas emi...

Semi-rational design and modification of phosphoketolase to improve the yield of tyrosol in Saccharomyces cerevisiae

Tyrosol is an important component of pharmaceuticals, nutraceuticals, and cosmetics, and their biosynthetic pathways are currently a hot research topic. d-Erythrose 4-phosphate is a key precursor for the biosynthesis of tyrosol in Saccharom...

Molecular Informatics, Chemometrics, and Sensory Omics for Constructing an Umami Peptide Cluster Library Across the Entire Lager Beer Brewing Process

Umami taste in lager beer not only determined body fullness and the backbone of aftertaste, but also affected the controllability and interpretability of flavor expression across the entire brewing process. Based on stage-wise sampling, pep...

In silico analysis of ciprofloxacin analogs as inhibitors of DNA gyrase of Staphylococcus aureus

In this in silico study, thirty-five ciprofloxacin analogs were docked to the active site of DNA gyrase, the prime target of ciprofloxacin type antibiotics. Prior to docking all the structures were optimized using MM2 force field parameters...

CD36‐Binding Amphiphilic Nanoparticles for Attenuation of α‐Synuclein‐Induced Microglial Activation

Neuroinflammation is one of the hallmarks contributing to Parkinson's disease (PD) pathology, where microglial activation occurs as one of the earliest events, triggered by extracellular α‐synuclein (aSYN) binding to the cluster of differen...

Antioxidant, Wound Healing Potential and In Silico Assessment of Naringin, Eicosane and Octacosane

1. Diabetic chronic wounds, mainly foot ulcers, constitute one of the most common complications of poorly managed diabetes mellitus. The most typical reasons are insufficient glycemic management, latent neuropathy, peripheral vascular disea...

Interactions of cephalexin with bovine serum albumin: displacement reaction and molecular docking

Introduction: The drug-plasma protein interaction is a fundamental issue in guessing and checking the serious drug side effects related with other drugs. The purpose of this research was to study the interaction of cephalexin with bovine se...

Transcatheter heart valve interventions for patients with rheumatic heart disease

Rheumatic heart disease [RHD] is the most prevalent cause of valvular heart disease in the world, outstripping degenerative aortic stenosis numbers fourfold. Despite this, global resources are firmly aimed at improving the management of deg...

Cellular Robotics and Micro Robotic Systems

Part 1 Decentralized robotic system. Part 2 Cellular robotics: concept of cellular robotics optimal structure determination analysis of communication amount knowledge allocation network organization automatic docking mechanism future work. ...

Metabolic adaptation of regenerative hematopoiesis depends on docking-independent mitochondrial connexin 43.

Guizhi-Shaoyao-Zhimu decoction alleviates gastrointestinal acute graft-vs.-host disease and suppresses FGF2/PI3K/Akt signaling: insights from network pharmacology, WGCNA, molecular docking, and animal experiment.

Class-wide sequence, structural, and docking-profile diversity of insect odorant receptors and structural specialization of Orco.

Detection and Control Framework for Unpiloted Ground Support Equipment within the Aircraft Stand

The rapid advancement in Unpiloted Robotic Vehicle technology has significantly influenced ground support operations at airports, marking a critical shift towards future development. This study presents a novel Unpiloted Ground Support Equi...

Using deep learning to predict tyrosinase inhibitors for treating hyperpigmentation disorders

Background In recent years, skin health has garnered widespread attention, with hyperpigmentation disorders caused by excessive melanin deposition emerging as a particularly prominent concern. Tyrosinase, as the rate-limiting enzyme in the ...

Machine Learning in Virtual Screening

In this review, we highlight recent applications of machine learning to virtual screening, focusing on the use of supervised techniques to train statistical learning algorithms to prioritize databases of molecules as active against a partic...

Designing novel linagliptin analogs through combined generative artificial intelligence, molecular docking, molecular dynamics simulation, and binding energy estimation for targeting fibroblast activation protein

Fibroblast activation protein (FAP) is a highly specific biomarker overexpressed in cancer-associated fibroblasts, making it a promising diagnostic target. Developing novel high-affinity molecular probes for FAP-targeted diagnostics remains...

Cobdock: an accurate and practical machine learning-based consensus blind docking method

Abstract Probing the surface of proteins to predict the binding site and binding affinity for a given small molecule is a critical but challenging task in drug discovery. Blind docking addresses this issue by performing docking on binding r...