A Theobromine Derivative with Anticancer Properties Targeting VEGFR‐2: Semisynthesis, in silico and in vitro Studies

A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study

(2023) Ibrahim H. Eissa et al.   Life-Basel

Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach

(2023) Ibrahim H. Eissa et al.   PLoS One

Novel synthesis of multicomponent porous nano-hybrid composite, theoretical investigation using DFT and dye adsorption applications: disposing of waste with waste

(2022) Tongtong Wang et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

New quinoline and isatin derivatives as apoptotic VEGFR-2 inhibitors: design, synthesis, anti-proliferative activity, docking, ADMET, toxicity, and MD simulation studies

(2022) Eslam B. Elkaeed et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Design, synthesis, anti-proliferative evaluation, docking, and MD simulations studies of new thiazolidine-2,4-diones targeting VEGFR-2 and apoptosis pathway

(2022) Mohammed S. Taghour et al.   PLoS One

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies

(2022) Reda G. Yousef et al.   MOLECULES

A New Theobromine-Based EGFRWT and EGFRT790M Inhibitor and Apoptosis Inducer: Design, Semi-Synthesis, Docking, DFT, MD Simulations, and In Vitro Studies

(2022) Eslam B. Elkaeed et al.   Processes

New quinoxaline derivatives as VEGFR-2 inhibitors with anticancer and apoptotic activity: Design, molecular modeling, and synthesis

(2021) Nawaf A. Alsaif et al.   BIOORGANIC CHEMISTRY

Improving virtual screening results with MM/GBSA and MM/PBSA rescoring

(2021) Harutyun Sahakyan   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of potent thieno[2,3-d]pyrimidine VEGFR-2 inhibitors: Design, synthesis and enzyme inhibitory evaluation supported by molecular dynamics simulations

(2021) Eman Z. Elrazaz et al.   BIOORGANIC CHEMISTRY

Traditional ancient Egyptian medicine: A review

(2021) Ahmed M. Metwaly et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Receptor tyrosine kinase activation: From the ligand perspective

(2020) Raphael Trenker et al.   CURRENT OPINION IN CELL BIOLOGY

Learning Molecular Representations for Medicinal Chemistry

(2020) Kangway V. Chuang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

(2020) Linlin Zhao et al.   DRUG DISCOVERY TODAY

A review on machine learning methods for in silico toxicity prediction

(2019) Gabriel Idakwo et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

ADMET modeling approaches in drug discovery

(2019) Leonardo L.G. Ferreira et al.   DRUG DISCOVERY TODAY

Black Ginseng and Its Saponins: Preparation, Phytochemistry and Pharmacological Effects

(2019) Ahmed M. Metwaly et al.   MOLECULES

Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries

(2018) Freddie Bray et al.   CA-A CANCER JOURNAL FOR CLINICIANS

Novel SERMs based on 3-aryl-4-aryloxy-2H-chromen-2-one skeleton - A possible way to dual ERα/VEGFR-2 ligands for treatment of breast cancer

(2017) Guoshun Luo et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Incidence and severity of self-reported chemotherapy side effects in routine care: A prospective cohort study

(2017) Alison Pearce et al.   PLoS One

Inhibitory Effects of New Mercapto Xanthine Derivatives in Human mcf7 and k562 Cancer Cell Lines

(2016) Haider N. Sultani et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Synthesis, antiangiogenesis evaluation and molecular docking studies of 1-aryl-3-[(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas: Discovery of a new substitution pattern for type II VEGFR-2 Tyr kinase inhibitors

(2015) Vera A. Machado et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Theobromine, the Primary Methylxanthine Found inTheobroma cacao, Prevents Malignant Glioblastoma Proliferation by Negatively Regulating Phosphodiesterase-4, Extracellular Signal-regulated Kinase, Akt/mammalian Target of Rapamycin Kinase, and Nuclear Factor-Kappa B

(2014) Naotoshi Sugimoto et al.   NUTRITION AND CANCER-AN INTERNATIONAL JOURNAL

Dietary Compound Isoliquiritigenin Inhibits Breast Cancer Neoangiogenesis via VEGF/VEGFR-2 Signaling Pathway

(2013) Zhiyu Wang et al.   PLoS One

(Q)SAR Modeling and Safety Assessment in Regulatory Review

(2012) N L Kruhlak et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

The design, synthesis, and evaluation of 8 hybrid DFG-out allosteric kinase inhibitors: A structural analysis of the binding interactions of Gleevec®, Nexavar®, and BIRB-796

(2010) Justin Dietrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: The myoglobin case

(2009) Elena Papaleo et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING