4.5 Article

Anti-breast cancer potential of a new xanthine derivative: In silico, antiproliferative, selectivity, VEGFR-2 inhibition, apoptosis induction and migration inhibition studies

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Environmental Sciences

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

Tongtong Wang et al.

Summary: This study successfully synthesized Cu, N co-doped graphene (Cu@NG) for wastewater treatment and performed characterizations, theoretical calculations, and actual wastewater tests. The results showed that Cu@NG has good adsorption properties and achieved effective removal in real wastewater treatment.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2023)

Article Biochemistry & Molecular Biology

In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative

Eslam B. Elkaeed et al.

Summary: A new naphthalene analog (compound 7) designed and synthesized demonstrated high inhibitory potential against VEGFR-2, with proper binding and energy compared to sorafenib in molecular docking studies. Various experiments confirmed the accurate interaction of compound 7 with VEGFR-2 and its drug-likeness.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Article Chemistry, Medicinal

New theobromine derivatives inhibiting VEGFR-2: design, synthesis, antiproliferative, docking and molecular dynamics simulations

Hazem A. Mahdy et al.

Summary: This study aimed to design and semi-synthesize new theobromine derivatives as potential VEGFR-2 inhibitors, and evaluate the synthesized compounds in vitro and in silico. The results showed that compound 5b exhibited excellent antiproliferative and VEGFR-2 inhibitory effects, with significant apoptotic activity. It modulated the immune response by increasing IL-2 and reducing TNF-α levels. Docking and molecular dynamics simulations revealed the compound's binding affinity with VEGFR-2. Furthermore, computational ADMET studies indicated the high potential of compound 5b for drug development.

FUTURE MEDICINAL CHEMISTRY (2023)

Article Public, Environmental & Occupational Health

Comparing LD50/LC50 Machine Learning Models for Multiple Species

Thomas R. Lane et al.

Summary: The LD50 or LC50 is a crucial parameter for scientists to assess toxicity of chemicals and select appropriate personal protective equipment. Traditional LD50 assessment methods require excessive animal use, but alternative computational methods can reduce this need. This article summarizes the efforts to build machine learning models for LD50 or LC50 classification and regression using public data. The importance of experimental validation and the potential misuse of these models are also discussed. Overall, this research is rated 8 out of 10 for its significance.

ACS CHEMICAL HEALTH & SAFETY (2023)

Review Biochemistry & Molecular Biology

Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

Ewa Napiorkowska et al.

Summary: Pressure is an effective thermodynamic variable increasingly used in chemistry to generate new materials or alter existing ones. Quantum chemical calculations, particularly density functional theory (DFT), have been proven to be a powerful tool in predicting material properties and explaining observations from high-pressure experiments.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2023)

Article Infectious Diseases

Computer-assisted drug discovery of potential natural inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase through a multi-phase in silico approach

Eslam B. Elkaeed et al.

Summary: The COVID-19 pandemic has caused significant loss of life and economic disruption, with limited treatments available. This study identified 8 natural inhibitors of SARS-CoV-2 RdRp from African natural products, providing valuable information for developing drugs against COVID-19.

ANTIVIRAL THERAPY (2023)

Editorial Material Pharmacology & Pharmacy

Editorial: Exploring the therapeutic effects of synthetic, semi-synthetic and naturally derived compounds against cancer

Liang Feng et al.

FRONTIERS IN PHARMACOLOGY (2023)

Article Chemistry, Physical

New theobromine derivative as apoptotic anti-triple-negative breast cancer targeting EGFR protein: CADD story

Ibrahim H. Eissa et al.

Summary: A new EGFR inhibitor T-1-MMPA was developed and found to effectively bind to and inhibit EGFR protein through computational studies and in vitro experiments. It exhibited anticancer potential against triple-negative breast cancer and other cancer cell lines.

JOURNAL OF MOLECULAR STRUCTURE (2023)

Article Biology

Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers

Ibrahim H. Eissa et al.

Summary: A group of theobromine derivatives were designed and tested for their cytotoxicity and VEGFR-2 inhibitory activities. Compound 15 exhibited the most potent anti-proliferative activity against cancer cells and induced apoptosis. Molecular docking and computational studies confirmed the potential of compound 15 as a VEGFR-2 inhibitor. ADMET prediction showed favorable drug-like properties and minimal toxicity for these compounds.

COMPUTATIONAL BIOLOGY AND CHEMISTRY (2023)

Article Medicine, Research & Experimental

Exploiting systems biology to investigate the gene modules and drugs in ovarian cancer: A hypothesis based on the weighted gene co-expression network analysis

Samira Nomiri et al.

Summary: The study revealed the involvement of blue module genes in ovarian cancer progression, with specific gene modules related to biological processes such as the cAMP signaling pathway. Key hub genes associated with serous OC were identified, including ADORA1, ANO9, SERINC2, and KLHL14. These genes may serve as novel candidate target genes for treating OC.

BIOMEDICINE & PHARMACOTHERAPY (2022)

Article Biochemistry & Molecular Biology

Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca

Yerlan M. Suleimen et al.

Summary: A new compound, jusan coumarin, has been isolated from Artemisia glauca aerial parts. Its potential against SARS-CoV-2 has been investigated using various computational methods, which revealed its similarity to a ligand of COVID-19 main protease. Docking experiments confirmed the binding of jusan coumarin to the active site of the protease. In addition, other compounds, including a known coumarin derivative and beta-sitosterol, were also isolated.

MOLECULES (2022)

Article Crystallography

Synthesis, X-ray, Hirshfeld, and AIM Studies on Zn(II) and Cd(II) Complexes with Pyridine Ligands

Mezna Saleh Altowyan et al.

Summary: This article presents the synthesis and crystal structures of three heteroleptic complexes of Zn(II) and Cd(II) with pyridine ligands. The supramolecular structures and important interactions of these complexes were elucidated using Hirshfeld analysis.

CRYSTALS (2022)

Article Biochemistry & Molecular Biology

Discovery of new quinoline and isatine derivatives as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative, docking and MD simulation studies

Mohammed S. Taghour et al.

Summary: A new series of quinoline and isatine derivatives were synthesized as antiangiogenic VEGFR-2 inhibitors. These compounds exhibited strong inhibitory activity against VEGFR-2 and significant cytotoxicity against various cancer cell lines, indicating potential anticancer activity.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Plant Sciences

Isolation and In Silico Inhibitory Potential against SARS-CoV-2 RNA Polymerase of the Rare Kaempferol 3-O-(6-O-acetyl)-Glucoside from Calligonum tetrapterum

Yerlan M. Suleimen et al.

Summary: In this study, the phytochemical constituents of Calligonum tetrapterum were investigated, resulting in the isolation and identification of a rare flavonol glycoside, kaempferol 3-O-(6''-O-acetyl)-glucoside (K3G-A). Through in silico approaches, the potential inhibitive activity of K3G-A against SARS-CoV-2 was explored, revealing its structural similarity with remdesivir, a co-crystallized ligand of SARS-CoV-2 RNA-dependent RNA polymerase. Molecular docking and molecular dynamics studies confirmed the binding and dynamic behavior of K3G-A against RNA polymerase. Additionally, in silico ADMET and toxicity evaluation demonstrated the safety and drug-likeness of K3G-A, along with the isolation and identification of two other metabolites, kaempferol and beta-sitosterol.

PLANTS-BASEL (2022)

Article Biochemistry & Molecular Biology

Discovery of New VEGFR-2 Inhibitors: Design, Synthesis, Anti-Proliferative Evaluation, Docking, and MD Simulation Studies

Eslam B. Elkaeed et al.

Summary: Four new nicotinamide-based derivatives were designed and evaluated as antiangiogenic VEGFR-2 inhibitors. Compound 6 showed the most potent activity, inhibiting cell growth and inducing apoptosis, as well as decreasing TNF-α and IL6 levels. Its correct binding to VEGFR-2 was validated using MD simulations and MM-GPSA calculations.

MOLECULES (2022)

Article Chemistry, Medicinal

Integrated In Silico Models for the Prediction of No-Observed(Adverse)-Effect Levels and Lowest-Observed-(Adverse)-Effect Levels in Rats for Sub-chronic Repeated-Dose Toxicity

Domenico Gadaleta et al.

Summary: This study attempted to model NO(A)EL and LO(A)EL simultaneously, integrating the models to improve performance. The strategy presented here proved effective in assessing RDT of chemicals using in silico models.

CHEMICAL RESEARCH IN TOXICOLOGY (2021)

Article Biochemistry & Molecular Biology

Discovery of new anticancer thiourea-azetidine hybrids: design, synthesis, in vitro antiproliferative, SAR, in silico molecular docking against VEGFR-2, ADMET, toxicity, and DFT studies

Deepa R. Parmar et al.

Summary: A series of novel thiourea compounds were designed and synthesized, with compound 3B showing potent anticancer activity against various cancer cell lines. Several compounds demonstrated significant cytotoxicity across different cancer cell lines.

BIOORGANIC CHEMISTRY (2021)

Editorial Material Pharmacology & Pharmacy

What is the current value of MM/PBSA and MM/GBSA methods in drug discovery?

Tiziano Tuccinardi

EXPERT OPINION ON DRUG DISCOVERY (2021)

Article Chemistry, Multidisciplinary

Cadmium oxide nanoparticles/graphene composite: synthesis, theoretical insights into reactivity and adsorption study

Dalal Z. Husein et al.

Summary: Graphene-based metal oxide nanocomposites, specifically CdO NPs and G-CdO, were synthesized and utilized for lead removal from water, demonstrating excellent sorption capacity and recyclability. The stability, reactivity, and interaction insights of G-CdO compared to CdO NPs and plain graphene were investigated through DFT calculations and analyses using NBO, ELF, and RDG.

RSC ADVANCES (2021)

Review Biochemistry & Molecular Biology

Tumor angiogenesis: causes, consequences, challenges and opportunities

Roberta Lugano et al.

CELLULAR AND MOLECULAR LIFE SCIENCES (2020)

Article Chemistry, Medicinal

Learning Molecular Representations for Medicinal Chemistry Miniperspective

Kangway Chuang et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Review Pharmacology & Pharmacy

Periodic DFT Calculations-Review of Applications in the Pharmaceutical Sciences

Anna Helena Mazurek et al.

PHARMACEUTICS (2020)

Review Chemistry, Medicinal

A medicinal chemistry perspective of drug repositioning: Recent advances and challenges in drug discovery

Thanigaimalai Pillaiyar et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Review Pharmacology & Pharmacy

ADMET modeling approaches in drug discovery

Leonardo L. G. Ferreira et al.

DRUG DISCOVERY TODAY (2019)

Review Neurosciences

Exploring cocoa properties: is theobromine a cognitive modulator?

Ilaria Cova et al.

PSYCHOPHARMACOLOGY (2019)

Review Pharmacology & Pharmacy

Why maximum tolerated dose?

Hans G. Stampfer et al.

BRITISH JOURNAL OF CLINICAL PHARMACOLOGY (2019)

Article Chemistry, Medicinal

Methylxanthines: Potential Therapeutic Agents for Glioblastoma

Daniel Perez-Perez et al.

PHARMACEUTICALS (2019)

Article Toxicology

Generation of TD50 values for carcinogenicity study data

Andrew Thresher et al.

TOXICOLOGY RESEARCH (2019)

Review Pharmacology & Pharmacy

Molecular dynamics simulations and novel drug discovery

Xuewei Liu et al.

EXPERT OPINION ON DRUG DISCOVERY (2018)

Review Biochemistry & Molecular Biology

Resistance to Anti-Angiogenic Therapy in Cancer-Alterations to Anti-VEGF Pathway

Yoshiro Itatani et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2018)

Article Chemistry, Medicinal

TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries

Thibault Tubiana et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Review Oncology

A review on machine learning methods for in silico toxicity prediction

Gabriel Idakwo et al.

JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS (2018)

Article Chemistry, Organic

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

Haider N. Sultani et al.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2017)

Article Multidisciplinary Sciences

Activation of ERK1/2 Causes Pazopanib Resistance via Downregulation of DUSP6 in Synovial Sarcoma Cells

Nobuhiko Yokoyama et al.

SCIENTIFIC REPORTS (2017)

Article Multidisciplinary Sciences

From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns

Sebastian Salentin et al.

SCIENTIFIC REPORTS (2017)

Review Chemistry, Multidisciplinary

New knowledge of the mechanisms of sorafenib resistance in liver cancer

Yan-jing Zhu et al.

ACTA PHARMACOLOGICA SINICA (2017)

Review Pharmacology & Pharmacy

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Samuel Genheden et al.

EXPERT OPINION ON DRUG DISCOVERY (2015)

Article Biochemical Research Methods

Principal Component Analysis reveals correlation of cavities evolution and functional motions in proteins

Nathan Desdouits et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2015)

Article Cell Biology

An introduction to the wound healing assay using live-cell microscopy

James E. N. Jonkman et al.

CELL ADHESION & MIGRATION (2014)

Article Pharmacology & Pharmacy

(Q)SAR Modelling and Safety Assessment in Regulatory Review

N. L. Kruhlak et al.

CLINICAL PHARMACOLOGY & THERAPEUTICS (2012)

Article Chemistry, Medicinal

In silico Prediction of Chemical Ames Mutagenicity

Congying Xu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Multidisciplinary

Essential dynamics: foundation and applications

Isabella Daidone et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Medicinal

Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors

Kyungik Lee et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Oncology

Side-Effects of Long-Term Administration of Erlotinib in Patients with Non-small Cell Lung Cancer

Annemarie Becker et al.

JOURNAL OF THORACIC ONCOLOGY (2010)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Biochemical Research Methods

Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie2

Qing-Qing Xie et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2009)

Article Chemistry, Medicinal

Molecular properties that influence the oral bioavailability of drug candidates

DF Veber et al.

JOURNAL OF MEDICINAL CHEMISTRY (2002)

Review Biochemistry & Molecular Biology

Effect of methylxanthine derivatives on doxorubicin transport and antitumor activity

A Kakuyama et al.

CURRENT DRUG METABOLISM (2001)

Article Oncology

EGFR and cancer prognosis

RI Nicholson et al.

EUROPEAN JOURNAL OF CANCER (2001)