4.6 Article

Vanillin-Based Indolin-2-one Derivative Bearing a Pyridyl Moiety as a Promising Anti-Breast Cancer Agent via Anti-Estrogenic Activity

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

Structure-based design and synthesis of conformationally constrained derivatives of methyl-piperidinopyrazole (MPP) with estrogen receptor (ER) antagonist activity

Mahmoud A. Ragab et al.

Summary: Nuclear estrogen receptors (ER) are cytoplasmic proteins that translocate to the nucleus to induce transcriptional signals after binding to estrogen. ER activation is involved in the proliferation of cancer cells in female reproductive organs. Discovering ER antagonists is a crucial strategy to combat estrogen dependent breast cancer.

BIOORGANIC CHEMISTRY (2022)

Article Biochemistry & Molecular Biology

A computational comparative analysis of the binding mechanism of molnupiravir's active metabolite to RNA-dependent RNA polymerase of wild-type and Delta subvariant AY.4 of SARS-CoV-2

Ismail Celik et al.

Summary: The study found that mutations in the RdRP of the Delta subvariant AY.4 make its interaction with molnupiravir stronger and more stable, providing a potential for using molnupiravir in patients infected with this variant. There is a high likelihood of molnupiravir becoming widely used as an anti-SARS-CoV-2 agent, but potential concerns about its cytotoxicity to mammalian cells and DNA damage in the host have been raised.

JOURNAL OF CELLULAR BIOCHEMISTRY (2022)

Article Chemistry, Organic

Synthesis, molecular docking, in silico ADME, and EGFR kinase inhibitor activity studies of some new benzimidazole derivatives bearing thiosemicarbazide, triazole, and thiadiazole

Ismail Celik et al.

Summary: This study aimed to design and synthesize a series of novel benzimidazole compounds to inhibit EGFR kinase activity, and evaluate their anticancer activity through in vitro experiments. Among the 38 newly synthesized benzimidazole derivatives, compound 12a showed the most active inhibitory activity, inhibiting 68% of EGFR at a concentration of 10μM.

JOURNAL OF HETEROCYCLIC CHEMISTRY (2022)

Article Biochemistry & Molecular Biology

Coumarin-Resveratrol-Inspired Hybrids as Monoamine Oxidase B Inhibitors: 3-Phenylcoumarin versus trans-6-Styrylcoumarin

Marco Mellado et al.

Summary: Monoamine oxidases (MAOs) have been identified as attractive targets in drug design due to their role in modulating neurotransmitter levels and reactive oxygen species production. In this study, a comparative analysis was conducted to evaluate the inhibitory activity of two coumarin-based compounds (3-phenylcoumarin and trans-6-styrylcoumarin) on both MAO isoforms. Crystallographic structures, 3D-QSAR models, docking simulations, and molecular dynamics simulations were utilized to investigate the interaction mechanisms between these compounds and MAOs. Trans-6-styrylcoumarin exhibited significantly higher inhibitory activity on MAO-B compared to 3-phenylcoumarin and trans-resveratrol.

MOLECULES (2022)

Article Chemistry, Medicinal

Design, synthesis and molecular docking studies of novel benzimidazole-1,3,4-oxadiazole hybrids for their carbonic anhydrase inhibitory and antioxidant effects

Kaan Kucukoglu et al.

Summary: In this study, new benzimidazole-1,3,4-oxadiazole derivatives were synthesized and evaluated for their inhibitory activities against carbonic anhydrases (CA) and antioxidant activity. Compound 4a showed the highest inhibitory activity against hCA I and hCA II, suggesting its potential as a promising structure for drug development with potent CA inhibitory activities. Molecular docking studies were performed to compare the biological activities of the most active molecules against hCA I and hCA II enzymes.

MEDICINAL CHEMISTRY RESEARCH (2022)

Article Chemistry, Multidisciplinary

Design, Synthesis, in Vitro and in Silico Studies of Benzimidazole-Linked Oxadiazole Derivatives as Anti-inflammatory Agents

Ismail Celik et al.

Summary: In this study, 24 new benzimidazole-oxadiazole hybrids were synthesized and evaluated for their anti-inflammatory and antioxidant activities. Molecular docking and molecular dynamics simulations were performed to elucidate their mechanisms of action.

CHEMISTRYSELECT (2022)

Article Biochemistry & Molecular Biology

Approach to the mechanism of action of hydroxychloroquine on SARS-CoV-2: a molecular docking study

Ismail Celik et al.

Summary: The study found that hydroxychloroquine and chloroquine do not interact with SARS-CoV-2 proteins, but bind to specific amino acids on the allosteric site of ACE2, preventing the binding of the virus spike protein to ACE2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Chemistry, Physical

Synthesis and evaluation of the antagonistic activity of 3-acetyl-2H-benzo[g]chromen-2-one against mutant Y537S estrogen receptor alpha via E-Pharmacophore modeling, molecular docking, molecular dynamics, and in-vitro cytotoxicity studies

R. Shylaja et al.

Summary: This study focused on the inhibitory activity of coumarins against the Y537S mutation in ER alpha, revealing that coumarins act as partial antagonists and understanding the mechanism by which they induce partial antagonism through computational molecular modeling and experimental techniques.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Medicinal

Synthesis, in vitro antiprotozoal activity, molecular docking and molecular dynamics studies of some new monocationic guanidinobenzimidazoles

Fatima Doganc et al.

Summary: A series of monocationic new guanidinobenzimidazole derivatives were synthesized and evaluated for their antiparasitic activity against four parasites in vitro. Two compounds showed promising activity against P. Falciparum, and molecular docking studies were conducted to understand the interactions between DNA minor groove and these compounds. All compounds exhibited theoretical ADME profiles conforming to Lipinski's and Ghose's restrictive rules.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

Article Chemistry, Physical

gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS

Mario S. Valdes-Tresanco et al.

Summary: gmx_MMPBSA is a new tool for performing end-state free energy calculations from GROMACS molecular dynamics trajectories, offering various options including binding free energy calculations with different solvation models, stability calculations, computational alanine scanning, entropy corrections, and binding free energy decomposition. Additionally, promising methodologies for calculating relative binding free energies have been implemented.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Medicine, Research & Experimental

Molecular docking, synthesis and anticancer activity of thiosemicarbazone derivatives against MCF-7 human breast cancer cell line

Belay Zeleke Sibuh et al.

Summary: This study synthesized and evaluated the anticancer activity of 2-hydroxy benzaldehyde and 4-hydroxy benzaldehyde thiosemicarbazone against MCF-7 breast cancer cell line. The compounds showed significant inhibition of tumor cell growth and modulation of tumor suppressor and apoptosis inducing genes. Additionally, they have the potential to inhibit specific proteins that are overexpressed in breast cancer.

LIFE SCIENCES (2021)

Article Chemistry, Medicinal

New Multi-Targeted Antiproliferative Agents: Design and Synthesis of IC261-Based Oxindoles as Potential Tubulin, CK1 and EGFR Inhibitors

Momen R. Fareed et al.

Summary: A series of 3-benzylideneindolin-2-one compounds were designed and synthesized based on the structures of combretastatin A-4 and compound IC261. These compounds showed significant growth inhibition against PC-3, MCF-7 and COLO-205 cells, with some exhibiting potent activity against COLO-205 with IC50 values of 0.2 and 0.3 mu M. Mechanistic studies demonstrated their efficacy in inhibiting microtubule assembly, CK1, and EGFR, inducing apoptosis and dysregulating apoptotic markers. These compounds are considered promising multitarget agents against colon cancer.

PHARMACEUTICALS (2021)

Article Biochemistry & Molecular Biology

New Estrone Oxime Derivatives: Synthesis, Cytotoxic Evaluation and Docking Studies

Catarina Canario et al.

Summary: Interest in introducing the oxime group into molecules to enhance their biological effects is growing. New steroidal oximes of the estrane series were developed and evaluated for potential antitumor activity. The Δ(9,11)-estrone oxime exhibited the highest cytotoxicity and interactions with estrogen receptors and beta-tubulin were strong, explaining the observed effects.

MOLECULES (2021)

Review Chemistry, Multidisciplinary

From Pure Antagonists to Pure Degraders of the Estrogen Receptor: Evolving Strategies for the Same Target

Madhusoodanan Mottamal et al.

Summary: Research has been ongoing to find orally bioavailable SERDs for the treatment of advanced breast cancer, with the currently FDA-approved pure antiestrogen fulvestrant limited in efficacy due to its low bioavailability. Early oral SERDs have not shown significant improvement in clinical trials, but hope lies in the new generation of basic SERD molecules and PROTAC ER degraders with improved oral bioavailability, low toxicity, and superior efficacy in receptor degradation.

ACS OMEGA (2021)

Article Chemistry, Physical

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Chao Lu et al.

Summary: The development and validation of the OPLS4 force field, which builds upon previous work with OPLS3e, improved model accuracy on challenging regimes of drug-like chemical space. A novel parametrization strategy for charged species was introduced, leading to improved accuracy on benchmarks assessing small-molecule solvation and protein-ligand binding.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Biochemistry & Molecular Biology

Structural insights into the design of indole derivatives as tubulin polymerization inhibitors

Yuanyuan Li et al.

FEBS LETTERS (2020)

Review Chemistry, Medicinal

Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies

Hamideh Ahadi et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Physical

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

Chuan Tian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Review Chemistry, Medicinal

Current scenario of indole derivatives with potential anti-drug-resistant cancer activity

Yanshu Jia et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)

Review Biochemistry & Molecular Biology

Role of Indole Scaffolds as Pharmacophores in the Development of Anti-Lung Cancer Agents

Jyothi Dhuguru et al.

MOLECULES (2020)

Article Biochemistry & Molecular Biology

Design, synthesis and anticancer/antiestrogenic activities of novel indole- benzimidazoles

Fikriye Zengin Karadayi et al.

BIOORGANIC CHEMISTRY (2020)

Article Chemistry, Physical

CHARMM-GUI supports the Amber force fields

Jumin Lee et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Oncology

Recent Development in Indole Derivatives as Anticancer Agents for Breast Cancer

Kamalprect Kaur et al.

ANTI-CANCER AGENTS IN MEDICINAL CHEMISTRY (2019)

Article Biochemistry & Molecular Biology

Synthesis and biological evaluation of 3-substituted 2-oxindole derivatives as new glycogen synthase kinase 3β inhibitors

Natalia A. Lozinskaya et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2019)

Article Oncology

Bazedoxifene is a novel IL-6/GP130 inhibitor for treating triple-negative breast cancer

Jilai Tian et al.

BREAST CANCER RESEARCH AND TREATMENT (2019)

Article Medicine, Research & Experimental

Repurposing the selective estrogen receptor modulator bazedoxifene to suppress gastrointestinal cancer growth

Pathum Thilakasiri et al.

EMBO MOLECULAR MEDICINE (2019)

Article Dentistry, Oral Surgery & Medicine

Functional analysis of ESM1 by siRNA knockdown in primary and metastatic head and neck cancer cells

Onur Bender et al.

JOURNAL OF ORAL PATHOLOGY & MEDICINE (2018)

Article Biochemistry & Molecular Biology

Design, synthesis and biological evaluation of novel indole-xanthendione hybrids as selective estrogen receptor modulators

Ramit Singla et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

Identification of novel indole based heterocycles as selective estrogen receptor modulator

Ramit Singla et al.

BIOORGANIC CHEMISTRY (2018)

Review Chemistry, Medicinal

Indole in the target-based design of anticancer agents: A versatile scaffold with diverse mechanisms

Sakineh Dadashpour et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2018)

Article Biochemical Research Methods

Real-time, label-free monitoring of cellular invasion and migration with the xCELLigence system

Christopher Bird et al.

NATURE METHODS (2018)

Review Chemistry, Multidisciplinary

Estrogen alpha receptor antagonists for the treatment of breast cancer: a review

Deepika Sharma et al.

CHEMISTRY CENTRAL JOURNAL (2018)

Article Medicine, Legal

On selecting a minimal set of in vitro assays to reliably determine estrogen agonist activity

Richard S. Judson et al.

REGULATORY TOXICOLOGY AND PHARMACOLOGY (2017)

Article Chemistry, Multidisciplinary

Synthesis of novel 3-(benzothiazol-2-ylmethylene)indolin-2-ones

Chao Zhang et al.

JOURNAL OF CHEMICAL RESEARCH (2017)

Article Chemistry, Medicinal

Multitargeted Molecular Docking Study of Natural-Derived Alkaloids on Breast Cancer Pathway Components

Ramit Singla et al.

CURRENT COMPUTER-AIDED DRUG DESIGN (2017)

Review Chemistry, Medicinal

Recent developments in tubulin polymerization inhibitors: An overview

Ramandeep Kaur et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Medicinal

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

Antoine Daina et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Review Endocrinology & Metabolism

The Role of Estrogen in the Treatment of Men with Schizophrenia

Jayashri Kulkarni et al.

INTERNATIONAL JOURNAL OF ENDOCRINOLOGY AND METABOLISM (2013)

Article Chemistry, Medicinal

Modification of a promiscuous inhibitor shifts the inhibition from γ-secretase to FLT-3

Ghislaine Marlyse Okala Amombo et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2012)

Article Biochemistry & Molecular Biology

Benzothiophene Selective Estrogen Receptor Modulators Provide Neuroprotection by a Novel GPR30-Dependent Mechanism

Ramy Abdelhamid et al.

ACS CHEMICAL NEUROSCIENCE (2011)

Article Endocrinology & Metabolism

New Selective Estrogen Receptor Modulators (SERMs) in Development

Stuart L. Silverman

Current Osteoporosis Reports (2010)

Article Chemistry, Multidisciplinary

Software news and updates - CHARNIM-GUI: A web-based grraphical user interface for CHARMM

Sunhwan Jo et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Medicinal

Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

Richard A. Friesner et al.

JOURNAL OF MEDICINAL CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

Structure-activity-relationship studies of conformationally restricted analogs of combretastatin A-4 derived from SU5416

Bulbul Pandit et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2006)

Article Chemistry, Medicinal

The effect of estrogens and antiestrogens in rat models of hot flush

I Merchenthaler

DRUG DEVELOPMENT RESEARCH (2005)

Article Chemistry, Medicinal

Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

RA Friesner et al.

JOURNAL OF MEDICINAL CHEMISTRY (2004)