An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods

Docking Techniques in Pharmacology: How Much Promising?

(2018) Meenakshi Gupta et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Virtual Screening and Statistical Analysis in the Design of New Caffeine Analogues Molecules with Potential Epithelial Anticancer Activity

(2018) Josivan da Silva Costa et al.   CURRENT PHARMACEUTICAL DESIGN

Oil from the fruits of Pterodon emarginatus Vog.: A traditional anti-inflammatory. Study combining in vivo and in silico

(2018) Cleydson Breno Rodrigues dos Santos et al.   JOURNAL OF ETHNOPHARMACOLOGY

Synthesis, DFT calculations, spectroscopy and in vitro antioxidant activity studies on 4-hydroxyphenyl substituted thiopyrimidine derivatives

(2018) Esvet Akbas et al.   JOURNAL OF MOLECULAR STRUCTURE

Ligand- and structure-based virtual screening from 16-(N,N-diisobutylaminomethyl)-6α-hydroxyivouacapan-7β,17β-lactone compound with potential anti-prostate cancer activity

(2018) Raí Silva et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Identification of Novel Protein Kinase Receptor Type 2 Inhibitors Using Pharmacophore and Structure-Based Virtual Screening

(2018) Josiane Cruz et al.   MOLECULES

VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA

(2018) Josivan Costa et al.   QUIMICA NOVA

Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics

(2018) Josiane V. Cruz et al.   JOURNAL OF MOLECULAR MODELING

A novel structural class of coumarin-chalcone fibrates as PPARα/γ agonists with potent antioxidant activities: Design, synthesis, biological evaluation and molecular docking studies

(2017) Handong Niu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Physiological role of reactive oxygen species as promoters of natural defenses

(2017) Jérôme Roy et al.   FASEB JOURNAL

Molecular modeling and statistical analysis in the design of derivatives of human dipeptidyl peptidase IV

(2017) Alison L.E. Pereira et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Redefining solubility parameters: Bulk and surface properties from unified molecular descriptors

(2017) Costas Panayiotou et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Role of Reactive Oxygen Species (ROS) in Therapeutics and Drug Resistance in Cancer and Bacteria

(2017) Allimuthu T. Dharmaraja   JOURNAL OF MEDICINAL CHEMISTRY

Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method

(2017) Özlem Mıhçıokur et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization, quantum chemical calculations and evaluation of antioxidant properties of 1,3,4-thiadiazole derivatives including 2- and 3-methoxy cinnamic acids

(2017) Mahmut Gür et al.   JOURNAL OF MOLECULAR STRUCTURE

An optimal distance cutoff for contact-based Protein Structure Networks using side-chain centers of mass

(2017) Juan Salamanca Viloria et al.   Scientific Reports

The Potential of Plant Phenolics in Prevention and Therapy of Skin Disorders

(2016) Magdalena Działo et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Theoretical study of the potential energy surface and electric dipole moment of aniline

(2016) Mahshid Farasat et al.   JOURNAL OF MOLECULAR STRUCTURE

New PPARα/γ/δ Optimal Activator Rationally Designed by Computational Methods

(2016) Elias C. Padilha et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Atomic electronegativities in molecules

(2015) Vincent Tognetti et al.   CHEMICAL PHYSICS LETTERS

Computational Investigation of Antifungal Compounds Using Molecular Modeling and Prediction of ADME/Tox Properties

(2015) Edilson L. Cunha et al.   Journal of Computational and Theoretical Nanoscience

Polyphenol Stilbenes: Molecular Mechanisms of Defence against Oxidative Stress and Aging-Related Diseases

(2015) Mika Reinisalo et al.   Oxidative Medicine and Cellular Longevity

Vitamin C selectively kills KRAS and BRAF mutant colorectal cancer cells by targeting GAPDH

(2015) J. Yun et al.   SCIENCE

A new method for calculation of molecular hardness: A theoretical study

(2015) Savaş Kaya et al.   Computational and Theoretical Chemistry

A QSAR, Pharmacokinetic and Toxicological Study of New Artemisinin Compounds with Anticancer Activity

(2014) Josinete Vieira et al.   MOLECULES

Antioxidant Activity and Mechanisms of Action of Natural Compounds Isolated from Lichens: A Systematic Review

(2014) Pollyanna White et al.   MOLECULES

A SAR and QSAR Study of New Artemisinin Compounds with Antimalarial Activity

(2013) Cleydson Santos et al.   MOLECULES

Low-Dose Dextromethorphan, a NADPH Oxidase Inhibitor, Reduces Blood Pressure and Enhances Vascular Protection in Experimental Hypertension

(2012) Tao-Cheng Wu et al.   PLoS One

Febuxostat inhibition of endothelial-bound XO: Implications for targeting vascular ROS production

(2011) Umair Z. Malik et al.   FREE RADICAL BIOLOGY AND MEDICINE

Oxidative stress, inflammation, and cancer: How are they linked?

(2010) Simone Reuter et al.   FREE RADICAL BIOLOGY AND MEDICINE

Dextromethorphan reduces oxidative stress and inhibits atherosclerosis and neointima formation in mice

(2009) S.-L. Liu et al.   CARDIOVASCULAR RESEARCH

Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase

(2009) Kirk E. Hevener et al.   Journal of Chemical Information and Modeling

Melatonin Is a Potent Inhibitor for Myeloperoxidase†

(2008) Semira Galijasevic et al.   BIOCHEMISTRY

Molecular docking studies of dithionitrobenzoic acid and its related compounds to protein disulfide isomerase: computational screening of inhibitors to HIV-1 entry

(2008) Uthaman Gowthaman et al.   BMC BIOINFORMATICS

Inhibitory effects of caffeine analogues on neoplastic transformation: structure-activity relationship

(2008) E. A. Rogozin et al.   CARCINOGENESIS