4.7 Article

BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico 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 Biochemistry & Molecular Biology

Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

Senem Akkoc et al.

Summary: Novel Schiff base derivatives were designed and synthesized, and their structures were characterized. The compounds showed low cytotoxic activity against cancer cell lines, but exhibited antimicrobial activity against various bacterial and fungal strains. The mode of action was explored through molecular docking and molecular dynamics simulation. The electrochemical properties of some compounds were analyzed by DFT calculations. The findings contribute to the design and development of new bioactive compounds.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Article Biochemistry & Molecular Biology

1,3,4-Oxadiazole-naphthalene hybrids as potential VEGFR-2 inhibitors: design, synthesis, antiproliferative activity, apoptotic effect, and in silico studies

Mohamed Hagras et al.

Summary: In this study, a series of 1,3,4-oxadiazole-naphthalene hybrids were designed and synthesized as potential VEGFR-2 inhibitors. The compounds showed promising antiproliferative activity against human cancer cell lines and compound 5 exhibited the highest activity and also inhibited VEGFR-2. In addition, compound 5 induced apoptosis and arrested cell growth in the Pre-G1 phase. In silico studies were performed to predict the binding mode and pharmacokinetic properties of the synthesized compounds.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2022)

Article Biochemistry & Molecular Biology

Computational Study of SARS-CoV-2 RNA Dependent RNA Polymerase Allosteric Site Inhibition

Shah Faisal et al.

Summary: This study identified strong inhibitors for the SARS-CoV-2 virus RNA dependent RNA polymerase (RdRp) through molecular docking and simulations. The top hits showed constant contact and strong association with the enzyme's allosteric site. They exhibited good absorption and non-toxic properties, making them potential candidates for targeting SARS-CoV-2 RdRp.

MOLECULES (2022)

Article Biochemistry & Molecular Biology

Exploring the Synergistic Anticancer Potential of Benzofuran-Oxadiazoles and Triazoles: Improved Ultrasound- and Microwave-Assisted Synthesis, Molecular Docking, Hemolytic, Thrombolytic and Anticancer Evaluation of Furan-Based Molecules

Ali Irfan et al.

Summary: Ultrasound- and microwave-assisted green synthetic strategies were used to synthesize benzofuran-oxadiazole and benzofuran-triazole derivatives. These derivatives exhibited low toxicity to red blood cells, high thrombolysis activity, and promising anticancer potential.

MOLECULES (2022)

Article Chemistry, Organic

Current Advancement in the Oxadiazole-Based Scaffolds as Anticancer Agents

Garima Kapoor et al.

Summary: Heterocyclic nucleus plays a vital role in medicinal chemistry, and the oxadiazole, a nitrogen-oxygen-containing heterocyclic core, has shown remarkable anticancer activity. Research has shown that oxadiazole and its derivatives combat tumors by inhibiting enzymes and growth factors. The review highlights the importance of oxadiazole in drug development as antineoplastic agents and discusses recent research and future prospects in this field.

POLYCYCLIC AROMATIC COMPOUNDS (2022)

Article Chemistry, Physical

Isoquinolinedione-urea hybrids: Synthesis, antibacterial evaluation, drug-likeness, molecular docking and DFT studies

M. Ihsan Han et al.

Summary: In this study, hybrid compounds combining isoquinolinedione and urea pharmacophores were successfully synthesized and evaluated for antibacterial activities. The compounds with lipophilic halogen substituents showed better activities against Gram-positive bacteria, a trend further supported by molecular docking studies. Density functional theory analysis provided insights into the structural properties and stabilities of the selected active compounds.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Multidisciplinary

Acefylline Derivatives as a New Class of Anticancer Agents: Synthesis, Molecular Docking, and Anticancer, Hemolytic, and Thrombolytic Activities of Acefylline-Triazole Hybrids

Irum Shahzadi et al.

Summary: This study successfully synthesized a series of novel acefyllines and confirmed their structures. These compounds showed moderate activity against human liver carcinoma, with N-(4-Chlorophenyl)-2-(4-(3,4-dichlorophenyl)-5-((1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)methyl)-4H-1,2,4-triazol-3-ylthio)acetamide exhibiting the highest activity. In silico modeling studies supported the binding of the most potent derivative to a binding site, consistent with the antiproliferative activity results.

JOURNAL OF CHEMISTRY (2022)

Review Chemistry, Multidisciplinary

Synthesis and Biological Activity of 1,3,4-Oxadiazoles Used in Medicine and Agriculture

Marcin Luczynski et al.

Summary: Biologically active compounds are crucial in the development of medicine and agriculture in combating diseases. The search for new molecules with potential biological effects is important, and 1,3,4-oxadiazoles have shown desirable properties in various areas such as antibacterial, antiviral, and antioxidant activities.

APPLIED SCIENCES-BASEL (2022)

Review Oncology

Structure-Activity Relationship of Benzofuran Derivatives with Potential Anticancer Activity

Joviana Farhat et al.

Summary: This review highlights the contribution of benzofuran derivatives as anticancer agents and analyzes the impact of chemical structure on their activity. Benzofuran derivatives have potential advantages in cancer treatment and also show pharmacological activities in other diseases.

CANCERS (2022)

Article Biochemistry & Molecular Biology

Ultrasonic-Assisted Synthesis of Benzofuran Appended Oxadiazole Molecules as Tyrosinase Inhibitors: Mechanistic Approach through Enzyme Inhibition, Molecular Docking, Chemoinformatics, ADMET and Drug-Likeness Studies

Ali Irfan et al.

Summary: Furan-oxadiazole structural hybrids are a promising class of oxygen and nitrogen-containing heterocycles with significant tyrosinase inhibition activity, showing potential for skin whitening and malignant melanoma treatment.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Article Chemistry, Organic

Recent Synthetic Methodologies Towards the Synthesis of Pyrazoles

Hira Aziz et al.

Summary: This review focuses on the development of novel synthetic routes/methodologies involving the use of catalysts, substrates, etc. In recent years, to achieve pyrazole based organic compounds via construction of the pyrazole ring.

POLYCYCLIC AROMATIC COMPOUNDS (2021)

Review Biochemistry & Molecular Biology

1,3,4-oxadiazole and its derivatives: A review on recent progress in anticancer activities

Ankur Vaidya et al.

Summary: The 1,3,4-oxadiazole nucleus and its derivatives have significant biological activities, particularly in the treatment of cancer, making them important pharmacological scaffolds. Various substituted 1,3,4-oxadiazole derivatives have shown potent anticancer activity with different mechanisms of action, contributing to anticancer drug discovery and development. This review covers the research on the anticancer activities of 1,3,4-oxadiazole derivatives from 2000 to early 2020, complementing previous reviews in the field.

CHEMICAL BIOLOGY & DRUG DESIGN (2021)

Article Chemistry, Medicinal

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

Mohammad Mahboob Alam et al.

Summary: A library of novel naproxen-based 1,3,4-oxadiazole derivatives was synthesized and screened for cytotoxicity as EGFR inhibitors. Compound 15 showed potent inhibition against MCF-7 and HepG2 cancer cells, as well as EGFR kinase, making it a promising lead compound for cancer therapy.

PHARMACEUTICALS (2021)

Article Chemistry, Multidisciplinary

Theoretical investigations on the HOMO-LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and itspara-substituted derivatives: Solvent and substituent effects

Marzieh Miar et al.

Summary: The study investigates the effects of electron-releasing and electron-withdrawing groups at para positions on the molecular structure of synthesized compounds in selected solvents and in the gas phase. Results show that intramolecular interactions between substituents and the electron donor-acceptor centers of the thiazole ring influence the relative stability of the compounds. Charge-transfer possibilities within the molecules are revealed through dipole moment values and energy gaps between occupied and unoccupied molecular orbitals.

JOURNAL OF CHEMICAL RESEARCH (2021)

Article Biochemistry & Molecular Biology

Novel oxindole/benzofuran hybrids as potential dual CDK2/GSK-3β inhibitors targeting breast cancer: design, synthesis, biological evaluation, and in silico studies

Wagdy M. Eldehna et al.

Summary: In this study, three series of oxindole-benzofuran hybrids were designed and synthesised as dual CDK2/GSK-3 beta inhibitors targeting breast cancer. The N-1 -unsubstituted oxindole derivatives showed potent cytotoxic activity, while the N-1-substituted derivatives exhibited moderate to weak activity on breast cancer cell lines. The most potent compounds caused cell cycle arrest in the G2/M phase by inhibiting CDK2/GSK-3 beta, as demonstrated by enzyme inhibition assays and molecular docking studies.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2021)

Review Biochemistry & Molecular Biology

Anti-Hepatocellular Carcinoma Biomolecules: Molecular Targets Insights

Nouf Juaid et al.

Summary: This report explores the available curative molecules directed against hepatocellular carcinoma (HCC) and highlights the potential of biomolecules in targeting specific pathways involved in oncogenesis. Natural components, novel biomolecules, and chemical modifications are discussed as promising resources for the development of efficient and safe anti-HCC therapies.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Article Biochemistry & Molecular Biology

Synthesis, anticancer and antimicrobial evaluation of new benzofuran based derivatives: PI3K inhibition, quorum sensing and molecular modeling study

Omar A. El-Khouly et al.

Summary: The newly designed and synthesized benzofuran derivatives exhibited promising anticancer, PI3K inhibitory, and antimicrobial activities. Certain compounds showed significant antibacterial activity against specific bacteria, as well as effects on cell cycle arrest and induction of apoptosis.

BIOORGANIC & MEDICINAL CHEMISTRY (2021)

Editorial Material Gastroenterology & Hepatology

Lenvatinib plus EGFR inhibition for liver cancer

Jordan Hindson

NATURE REVIEWS GASTROENTEROLOGY & HEPATOLOGY (2021)

Review Chemistry, Multidisciplinary

1,3,4-Oxadiazole-containing hybrids as potential anticancer agents: Recent developments, mechanism of action and structure-activity relationships

Swarnagowri Nayak et al.

Summary: 1,3,4-oxadiazoles have fascinating anticancer activity, and hybridization with other heterocyclic pharmacophores is a promising approach for discovering anti-tumor drugs. Compounds such as 45i, 59j, and 62x have shown high anticancer activity in the nanomolar range.

JOURNAL OF SAUDI CHEMICAL SOCIETY (2021)

Article Chemistry, Organic

Synthesis, anticancer, and computational studies of 1, 3,4-oxadiazole-purinederivatives

Irum Shahzadi et al.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2020)

Article Biochemistry & Molecular Biology

Discovery of Novel Imidazopyridine GSK-3β Inhibitors Supported by Computational Approaches

Rosa Buonfiglio et al.

MOLECULES (2020)

Review Oncology

Etiology of Hepatocellular Carcinoma: Special Focus on Fatty Liver Disease

Diwakar Suresh et al.

FRONTIERS IN ONCOLOGY (2020)

Article Biochemistry & Molecular Biology

Design, synthesis, and biological evaluation of new challenging thalidomide analogs as potential anticancer immunomodulatory agents

Mohamed Ayman El-Zahabi et al.

BIOORGANIC CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Novel 2,5-disubstituted-1,3,4-oxadiazole derivatives induce apoptosis in HepG2 cells through p53 mediated intrinsic pathway

Neena M. Sankhe et al.

ARABIAN JOURNAL OF CHEMISTRY (2019)

Article Biochemical Research Methods

admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

Hongbin Yang et al.

BIOINFORMATICS (2019)

Article Pharmacology & Pharmacy

MCC1019, a selective inhibitor of the Polo-box domain of Polo-like kinase 1 as novel, potent anticancer candidate

Sara Abdelfatah et al.

ACTA PHARMACEUTICA SINICA B (2019)

Article Biochemistry & Molecular Biology

Synthesis of New Derivatives of Benzofuran as Potential Anticancer Agents

Mariola Napiorkowska et al.

MOLECULES (2019)

Article Chemistry, Medicinal

Synthesis and Anticancer Activity of New ((Furan-2-yl)-1,3,4-thiadiazolyl)-1,3,4-oxadiazole Acyclic Sugar Derivatives

Asmaa F. Kassem et al.

CHEMICAL & PHARMACEUTICAL BULLETIN (2019)

Review Gastroenterology & Hepatology

A global view of hepatocellular carcinoma: trends, risk, prevention and management

Ju Dong Yang et al.

NATURE REVIEWS GASTROENTEROLOGY & HEPATOLOGY (2019)

Article Oncology

Estimating the global cancer incidence and mortality in 2018: GLOBOCAN sources and methods

J. Ferlay et al.

INTERNATIONAL JOURNAL OF CANCER (2019)

Review Chemistry, Multidisciplinary

Natural source, bioactivity and synthesis of benzofuran derivatives

Yu-hang Miao et al.

RSC ADVANCES (2019)

Article Biotechnology & Applied Microbiology

Identification of molecular target genes and key pathways in hepatocellular carcinoma by bioinformatics analysis

Lei Zhou et al.

ONCOTARGETS AND THERAPY (2018)

Article Oncology

Novel 1,3,4-Oxadiazole Induces Anticancer Activity by Targeting NF-κB in Hepatocellular Carcinoma Cells

Chakrabhavi Dhananjaya Mohan et al.

FRONTIERS IN ONCOLOGY (2018)

Review Oncology

Clinical development of new drug-radiotherapy combinations

Ricky A. Sharma et al.

NATURE REVIEWS CLINICAL ONCOLOGY (2016)

Review Chemistry, Medicinal

Biological and medicinal significance of benzofuran

Reshma J. Nevagi et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)

Review Chemistry, Medicinal

Bioactive benzofuran derivatives: An insight on lead developments, radioligands and advances of the last decade

Ashish Radadiya et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)

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 Chemistry, Physical

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James A. Maier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Multidisciplinary

Design, synthesis and anticancer activity of benzofuran derivatives targeting VEGFR-2 tyrosine kinase

Omaima M. Abdelhafez et al.

RSC ADVANCES (2014)

Article Oncology

Cancer statistics, 2013

Rebecca Siegel et al.

CA-A CANCER JOURNAL FOR CLINICIANS (2013)

Article Chemistry, Organic

Novel benzofuran derivatives: synthesis and antitumor activity

Dina I. Othman et al.

HETEROCYCLIC COMMUNICATIONS (2013)

Article Chemistry, Physical

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

Daniel R. Roe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Multidisciplinary Sciences

mTOR kinase structure, mechanism and regulation

Haijuan Yang et al.

NATURE (2013)

Article Chemistry, Medicinal

Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design

Hengmiao Cheng et al.

ACS MEDICINAL CHEMISTRY LETTERS (2013)

Article Biochemistry & Molecular Biology

Erlotinib binds both inactive and active conformations of the EGFR tyrosine kinase domain

Jin H. Park et al.

BIOCHEMICAL JOURNAL (2012)

Article Chemistry, Medicinal

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

Feixiong Cheng et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Physical

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Bill R. Miller et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Medicinal

Discovery and SAR of spirochromane Akt inhibitors

Nicholas C. Kallan et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2011)

Article Oncology

Assessment of the Evolution of Cancer Treatment Therapies

Manuel Arruebo et al.

Cancers (2011)

Review Chemistry, Multidisciplinary

Electrophilicity index

Pratim Kumar Chattaraj et al.

CHEMICAL REVIEWS (2006)