☆ 4.7 Article

Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation

FRONTIERS IN PHARMACOLOGY (2023)

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

Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes

Lifei Wang et al.

Summary: Multiple short molecular dynamics simulations and calculations were used to investigate the binding selectivity mechanism of inhibitors X64, X3A, and 4 AU towards CDK2 and CDK6. The study found that CDK6 has stronger local structural and global flexibility compared to CDK2. The calculated binding free energies showed that the compensation between binding enthalpy and entropy is a key factor driving selectivity of inhibitors towards CDK2 over CDK6.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2023)

添加到收藏夹

Review Oncology

Cyclins and cyclin-dependent kinases: from biology to tumorigenesis and therapeutic opportunities

Mitra Zabihi et al.

Summary: CDKs, cyclins, and CKIs play important roles in the cell cycle regulatory machinery, and dysregulation of their expression or function can contribute to tumorigenesis. While designing CDK inhibitors to target tumor cells shows promise, the non-canonical functions of CDKs pose challenges in their application. This review aims to explore the biology of CDKs and their contribution to tumorigenesis, and discuss the pros and cons of CDK inhibition in the treatment of human cancers.

JOURNAL OF CANCER RESEARCH AND CLINICAL ONCOLOGY (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Emerging approaches to CDK inhibitor development, a structural perspective

Ian Hope et al.

Summary: This article discusses the structure and function of CDKs (cyclin-dependent kinases), as well as their interaction partners and regulatory mechanisms. It focuses on the design and discovery of CDK inhibitors.

RSC CHEMICAL BIOLOGY (2023)

添加到收藏夹

Article Biochemistry & Molecular Biology

Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations

Chuan Guo et al.

Summary: This study improves our understanding of the binding mechanism between human FAK and VS-6063 by constructing a binding model and analyzing key residues. Furthermore, novel compounds have been designed for future drug development targeting FAK.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

添加到收藏夹

Article Oncology

Abemaciclib is synergistic with doxorubicin in osteosarcoma pre-clinical models via inhibition of CDK4/6-Cyclin D-Rb pathway

Deli Wang et al.

Summary: The study demonstrates that Abemaciclib effectively inhibits the growth of osteosarcoma cells and tumor formation in mice, both alone and in combination with doxorubicin. The combination therapy shows synergistic effects, highlighting the therapeutic potential of CDK4/6 inhibition in osteosarcoma treatment.

CANCER CHEMOTHERAPY AND PHARMACOLOGY (2022)

添加到收藏夹

Article Chemistry, Medicinal

Discovery of novel and orally bioavailable CDK 4/6 inhibitors with high kinome selectivity, low toxicity and long-acting stability for the treatment of multiple myeloma

Kai Yuan et al.

Summary: Through structure-based virtual screening, a novel CDK4/6 inhibitor with strong anti-MM activity and favorable drug-like properties was discovered.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Review Chemistry, Medicinal

Small-molecule degraders of cyclin-dependent kinase protein: a review

Bin Yu et al.

Summary: Proteolysis-targeting chimeras are a new modality of chemical tools and potential therapeutics that induce protein degradation, with CDK-targeting degraders showing advantages in potency, selectivity, and drug resistance compared to traditional CDK inhibitors. The discovery of molecule glues has further promoted the development of CDK degraders, with a focus on discussing the structural characteristics and design of these degraders.

FUTURE MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Review Chemistry, Medicinal

Analyzing the scaffold diversity of cyclin-dependent kinase inhibitors and revisiting the clinical and preclinical pipeline

Deendyal Bhurta et al.

Summary: This article critically analyzed the chemical diversity of CDK inhibitors, with amino-pyrimidine being the most represented scaffold. The discussion included selectivity aspects among CDKs, dose-limiting toxicities in clinical trials, and the most advanced clinical candidates. The article also touched on the changing paradigm towards selective inhibitors and provided an overview of ATP-binding pockets of all druggable CDKs.

MEDICINAL RESEARCH REVIEWS (2022)

添加到收藏夹

Review Oncology

The Renaissance of Cyclin Dependent Kinase Inhibitors

Tobias Ettl et al.

Summary: This review provides an overview of CDK inhibitors, focusing on their development and clinical use for the treatment of head and neck cancer. CDK inhibitors have shown potential in combination therapy, enhancing the efficacy of chemo-, radio-, and immunotherapy by overcoming resistance in some tumor types. The success of CDK inhibitors in breast cancer has led to their clinical approval. The review also discusses the molecular mechanisms of CDKs and the latest research on CDK inhibition in the treatment of head and neck cancer.

CANCERS (2022)

添加到收藏夹

Article Oncology

Cost-Effectiveness Analysis of Abemaciclib plus Fulvestrant versus Placebo plus Fulvestrant in Patients with Hormone Receptor-Positive, ERBB2-Negative Breast Cancer

Qian Xie et al.

Summary: The study evaluated the cost-effectiveness of abemaciclib plus fulvestrant (AF) compared to placebo plus fulvestrant (PF) for HR+, HER2- advanced breast cancer patients in the USA. Despite significant gains in quality-adjusted life years (QALYs) with AF treatment, it was not considered cost-effective at the current drug prices in the USA.

BREAST CARE (2022)

添加到收藏夹

Article Chemistry, Medicinal

Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts

Zhouling Xie et al.

Summary: Inhibition of CDK has proven to be an effective strategy for treating various diseases, particularly cancer. However, the development of CDK inhibitors has faced difficulties and misunderstandings, such as inadequate understanding of CDK's biological functions and the overlooking of the importance of multi-CDK inhibitors. This article summarizes and discusses these issues, aiming to facilitate the discovery of more useful CDK inhibitors.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Review Chemistry, Medicinal

From Structure Modification to Drug Launch: A Systematic Reviewof the Ongoing Development of Cyclin-Dependent Kinase Inhibitorsfor Multiple Cancer Therapy

Zhenfeng Shi et al.

Summary: This article discusses the application of more than 50 approved or clinically trialed cyclin-dependent kinase (CDK) inhibitors in multiple cancers. It covers the design strategies, structure-activity relationships, and efficacy performances of both selective and non-selective CDK inhibitors. The review highlights the safer therapeutic potential of selective CDK inhibitors and the approval of four CDK4/6 inhibitors for breast cancer treatment. The emerging strategies in the field of CDK inhibitors are also briefly summarized.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Article Oncology

Abemaciclib for malignant pleural mesothelioma

Valerio Nardone et al.

LANCET ONCOLOGY (2022)

添加到收藏夹

Article Chemistry, Medicinal

Discovery, Optimization, and Evaluation of Selective CDK4/6 Inhibitors for the Treatment of Breast Cancer

Weijiao Chen et al.

Summary: Breast cancer is the most common tumor in women, and selective CDK4/6 inhibitors play an important role in its treatment. In this study, a highly selective CDK4/6 inhibitor was discovered through virtual screening and structural optimization. It exhibited excellent safety profiles and efficacy, making it a great candidate for preclinical studies of breast cancer.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Article Oncology

An open label, randomized phase 2 trial assessing the impact of food on the tolerability of abemaciclib in patients with advanced breast cancer

Elgene Lim et al.

Summary: The study found that the incidence of diarrhea associated with abemaciclib was not affected by food intake timing, and most cases were mild and of short duration. Diarrhea was effectively managed with loperamide and dose adjustments.

BREAST CANCER RESEARCH AND TREATMENT (2022)

添加到收藏夹

Article Oncology

Venous and arterial thrombosis associated with abemaciclib therapy for metastatic breast cancer

Nathan W. Watson et al.

Summary: The CDK4/6 inhibitor abemaciclib, a mainstay of treatment for hormone receptor-positive breast cancer, is associated with a higher rate of venous thromboembolism (VTE) in real-world populations compared to clinical trials. Patients who develop thrombosis while on abemaciclib have a significantly higher risk of death.

CANCER (2022)

添加到收藏夹

Review Chemistry, Medicinal

Cyclin-dependent kinases as potential targets for colorectal cancer: past, present and future

Sonal M. Manohar

Summary: This article reviews cyclin-dependent kinases as potential targets for colorectal cancer (CRC) and discusses therapeutic candidates to target CDKs.

FUTURE MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Review Biochemistry & Molecular Biology

Structural features of the protein kinase domain and targeted binding by small-molecule inhibitors

Chris Arter et al.

Summary: Protein kinases play a crucial role in cellular signaling pathways, and their regulation is diverse. They are important targets for drug discovery, and kinase inhibitors have shown significant therapeutic effects in specific patient groups. The selectivity of inhibitors depends on the differences between amino acids. Recently, researchers have been targeting allosteric pockets outside the ATP site to improve selectivity and overcome drug resistance.

JOURNAL OF BIOLOGICAL CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Medicinal

Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease

Tammy Ladduwahetty et al.

Summary: The Rho kinase (ROCK) pathway is implicated in various diseases, including neurological diseases. In Huntington's disease, ROCK is involved in mutant huntingtin aggregation and neurotoxicity. Researchers have identified a potent and selective ROCK inhibitor that can penetrate the central nervous system, which may have potential as a treatment for Huntington's disease.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Medicinal

3,5,7-Substituted Pyrazolo[4,3-d]Pyrimidine Inhibitors of Cyclin-Dependent Kinases and Cyclin K Degraders

Radek Jorda et al.

Summary: 3,5,7-Trisubstituted pyrazolo [4,3-d]pyrimidines have been identified as potent inhibitors of cyclin-dependent kinases, and their structural modifications have led to novel nanomolar inhibitors with strong antiproliferative activity. Crystal structure analysis confirmed the competitive mode of inhibition and biochemical and cellular assays demonstrated the expected mechanism of action through induction of apoptosis and degradation of cyclin K. This compound exhibits a dual mechanism of action as both a kinase inhibitor and a molecular glue.

JOURNAL OF MEDICINAL CHEMISTRY (2022)

添加到收藏夹

Article Oncology

Targeting CDK4 and 6 in Cancer Therapy: Emerging Preclinical Insights Related to Abemaciclib

Seth A. Wander et al.

Summary: This review provides a summary of recent preclinical data on the molecular mechanisms of CDK4 and 6 inhibitors in cancer, focusing on the unique properties of abemaciclib. CDK4 and 6 inhibitors have shown clinical benefits in HR+ breast cancer patients when combined with endocrine therapy, inhibiting cell proliferation through blocking E2F target gene transcription. Abemaciclib has demonstrated antitumor activity against various tumor types and the ability to cross the blood-brain barrier.

ONCOLOGIST (2022)

添加到收藏夹

Article Pharmacology & Pharmacy

A NOVEL CDK4/6 INHIBITOR WXJ-111, AGAINST BREAST CANCER THROUGH MEDIATED CELL-CYCLE ARREST AND APOPTOSIS

Jing Ji et al.

Summary: Cyclin-dependent kinases (CDKs) play a crucial role in cell cycle regulation. Inhibiting the CDK4/6 pathway with the novel CDK4/6 inhibitor WXJ-111 showed significant anti-proliferative, anti-migratory, and anti-invasive effects on breast cancer cells, as well as downregulation of cell cycle factors and upregulation of apoptotic factors. WXJ-111 may be a promising candidate for breast cancer treatment.

ACTA POLONIAE PHARMACEUTICA (2022)

添加到收藏夹

Review Oncology

A review on the role of cyclin dependent kinases in cancers

Soudeh Ghafouri-Fard et al.

Summary: This article summarizes the important role of Cyclin-dependent kinases (CDK) in cancer, emphasizing the significance of understanding CDK function and mechanisms for future cancer therapies targeting these kinases.

CANCER CELL INTERNATIONAL (2022)

添加到收藏夹

Review Biochemistry & Molecular Biology

Structure-guided design and development of cyclin-dependent kinase 4/6 inhibitors: A review on therapeutic implications

Mohd. Yousuf et al.

Summary: Cyclin-dependent kinase 6 (CDK6) plays a significant role in cancer and is considered an effective drug target for therapy. CDK4/6 inhibitors have shown promising anti-cancer activity by preventing tumor development through inhibiting Rb phosphorylation and E2F liberation. This article discusses the roles of CDK6 in cancer, the current status of CDK4/6 inhibitors in therapy, and emphasizes the potential of combining CDK4/6 inhibitors with other drugs for cancer treatment.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2022)

添加到收藏夹

Article Oncology

Targeting cyclin-dependent kinases 4/6 inhibits survival of megakaryoblasts in acute megakaryoblastic leukaemia

Kunming Qi et al.

Summary: The abnormal regulation of cyclin-dependent kinases 4 and 6 (CDK4/6) may contribute to the continuous proliferation of megakaryoblasts in acute megakaryoblastic leukaemia (AMKL). Blocking the activity of CDK4/6 could be an effective approach to control the proliferation of megakaryoblasts in AMKL.

LEUKEMIA RESEARCH (2022)

添加到收藏夹

Article Plant Sciences

Pharmacokinetic study on the co-administration of abemaciclib and astragaloside IV in rats

Sen Sun et al.

Summary: This study evaluates the interaction and potential mechanism between abemaciclib and astragaloside IV in rats. Astragaloside IV significantly increased the concentration and half-life of abemaciclib, and inhibited its transport. It also suppressed the activity of CYP3A4. Co-administration of abemaciclib and astragaloside IV may increase the systemic exposure of abemaciclib through CYP3A4 inhibition.

PHARMACEUTICAL BIOLOGY (2022)

添加到收藏夹

Article Chemistry, Medicinal

Selective Cyclin-Dependent Kinase Inhibitors and Their Application in Cancer Therapy

Robert B. Kargbo

ACS Medicinal Chemistry Letters (2022)

添加到收藏夹

Article Chemistry, Medicinal

Discovery of 5,7-Dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-ones as Highly Selective CDK2 Inhibitors

Alexander Sokolsky et al.

Summary: This study describes a series of highly selective CDK2 inhibitors by scaffold hopping and SAR optimization. In vivo metabolite identification helped to improve the efficacy of the primary metabolite.

ACS MEDICINAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular Docking, Molecular Dynamics Simulations, and Free Energy Calculation Insights into the Binding Mechanism between VS-4718 and Focal Adhesion Kinase

Mingsong Shi et al.

Summary: In this study, a model of the interaction between VS-4718 and FAK was obtained, and the binding free energies were calculated. The results showed that VS-4718 formed hydrogen bonds and hydrophobic interactions with FAK. Based on the obtained binding mechanism, 47 novel compounds were designed to target FAK, and the effects of these modifications on inhibitor binding affinity were assessed through docking.

ACS OMEGA (2022)

添加到收藏夹

Review Medicine, Research & Experimental

Cyclin-Dependent Kinase 4/6 Inhibitors: A Potential Breakthrough Therapy for Malignancies of Gastrointestinal Tract

Fuchun Zeng et al.

Summary: This article critically reviews and discusses the potential of targeting cell cycle machineries, specifically CDK4/6 inhibitors, for cancer treatment. The article highlights the superior survival benefits of CDK4/6 inhibitors in advanced-stage breast cancer patients and their potential therapeutic effects in gastrointestinal cancers. However, it also mentions the limitations of using CDK4/6 inhibitors as a single regimen and the need for further research in this area.

IN VIVO (2022)

添加到收藏夹

Article Biochemistry & Molecular Biology

Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (SIK2) multi-state binding with bosutinib

Mingsong Shi et al.

Summary: The kinase domain is highly conserved and conformational rearrangements of the active pocket play a crucial role in kinase activity. This study characterized the conformational plasticity of the active pocket in salt-inducible kinase 2 (SIK2) when bound to bosutinib. Molecular dynamics simulations revealed different conformations of SIK2 binding with bosutinib, and the binding affinity was determined using the molecular mechanics generalized Born surface area method. The strong binding model may guide the design of novel SIK2 inhibitors.

COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2022)

添加到收藏夹

Article Medicine, General & Internal

Drug-Induced Eosinophilic Pneumonia as an Adverse Event of Abemaciclib

Yuki Mitarai et al.

Summary: This article describes a case of a breast cancer patient receiving abemaciclib treatment who developed drug-induced eosinophilic pneumonia. The lung abnormalities were detected through various examinations and the patient was promptly treated, preventing a deterioration in her quality of life.

CUREUS JOURNAL OF MEDICAL SCIENCE (2022)

添加到收藏夹

Review Oncology

Cellular mechanisms underlying response and resistance to CDK4/6 inhibitors in the treatment of hormone receptor-positive breast cancer

April C. Watt et al.

Summary: Pharmacological inhibitors of CDK4/6 are standard therapies for hormone receptor-positive breast cancer, primarily by suppressing tumor cell proliferation. Recent data suggests that these inhibitors also have other effects in tumor and stromal compartments, which may explain their clinical activity.

BREAST CANCER RESEARCH (2022)

添加到收藏夹

Article Oncology

Evaluation of potential complication of interstitial lung disease with abemaciclib and palbociclib treatments

Hideki Nawa et al.

Summary: This study evaluated the clinical incidence of interstitial lung disease caused by abemaciclib and palbociclib, two CDK4/6 inhibitors, and found that both drugs are associated with a potential complication of interstitial lung disease regardless of age. Signals of adverse events were detected in both the JADER and FAERS databases.

CANCER REPORTS (2022)

添加到收藏夹

Review Pharmacology & Pharmacy

Selective inhibition of CDK4/6: A safe and effective strategy for developing anticancer drugs

Kai Yuan et al.

Summary: CDK4/6 plays crucial roles in regulating the cell cycle and cancer cells, and selectively inhibiting CDK4/6 is an important strategy for cancer treatment. Several highly selective CDK4/6 inhibitors are currently in clinical trials, demonstrating a balance between anticancer efficacy and toxicity.

ACTA PHARMACEUTICA SINICA B (2021)

添加到收藏夹

Review Pharmacology & Pharmacy

Inhibiting CDK4/6 in Breast Cancer with Palbociclib, Ribociclib, and Abemaciclib: Similarities and Differences

C. Louwrens Braal et al.

Summary: CDK 4/6 inhibitors are a new class of drugs that interrupt proliferation of malignant cells by inhibiting progression through the cell cycle. This article reviews the clinical pharmacokinetic and pharmacodynamic profiles of these inhibitors and discusses important future directions for their clinical applicability.

DRUGS (2021)

添加到收藏夹

Review Pharmacology & Pharmacy

Preclinical discovery and development of abemaciclib used to treat breast cancer

Matthew D. Wright et al.

Summary: CDK 4/6 inhibitors, including abemaciclib, have become a standard treatment for ER-positive, HER2-negative metastatic breast cancer. Abemaciclib's unique structure and ability to penetrate the Central Nervous System have provided a meaningful addition to the therapeutic options for this type of cancer. However, there is a need for predictive biomarkers to identify patients who may not benefit from or may develop resistance to CDK4/6 inhibition.

EXPERT OPINION ON DRUG DISCOVERY (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation

Ines H. Kaltheuner et al.

Summary: Abemaciclib, a CDK inhibitor for breast cancer treatment, also targets HIPKs and DYRK1A. HIPKs play a role in signal pathway regulation, and DYRK1A is inhibited by Abemaciclib in vitro to a similar extent as Cdk4/Cdk6.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Medicinal

Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors

Roberta Tesch et al.

Summary: Salt-inducible kinases (SIKs) are crucial metabolic regulators, with their imbalance linked to various cancers. Researchers have optimized a kinase inhibitor to target SIK specifically, providing a potential new approach for cancer therapy by combining SIK inhibitors with traditional chemotherapeutic agents like paclitaxel.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

添加到收藏夹

Review Biochemistry & Molecular Biology

Drug Discovery Targeting Focal Adhesion Kinase (FAK) as a Promising Cancer Therapy

Xiao-Jing Pang et al.

Summary: FAK, a nonreceptor intracellular tyrosine kinase, is overexpressed in many human cancer cell lines, promoting tumor growth by controlling various cellular functions. Targeting FAK with small molecule inhibitors is considered a promising cancer therapy, with several FAK inhibitors undergoing clinical trials in different phases. Additionally, the development of novel FAK inhibitors, including FAK degraders through PROTAC technology, provides potential for new anticancer agents.

MOLECULES (2021)

添加到收藏夹

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)

添加到收藏夹

Article Medicine, General & Internal

Cyclin-dependent kinase 4 and 6 inhibitors for hormone receptor-positive breast cancer: past, present, and future

Laura M Spring et al.

LANCET (2020)

添加到收藏夹

Review Biophysics

Generalized Born Implicit Solvent Models for Biomolecules

Alexey V. Onufriev et al.

ANNUAL REVIEW OF BIOPHYSICS, VOL 48 (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition Mechanism

Mingsong Shi et al.

FRONTIERS IN CHEMISTRY (2019)

添加到收藏夹

Article Chemistry, Medicinal

Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma

Sarah M. Bronner et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Review Chemistry, Medicinal

Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019)

Concepcion Sanchez-Martinez et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Review Biophysics

Ensemble Docking in Drug Discovery

Rommie E. Amaro et al.

BIOPHYSICAL JOURNAL (2018)

添加到收藏夹

Article Chemistry, Medicinal

Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of ((S)-2,2-Difluorocyclopropyl)((1R,5S)-3-(2-(1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841)

Andrew Fensome et al.

JOURNAL OF MEDICINAL CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Parallelization of CPPTRAJ Enables Large Scale Analysis of Molecular Dynamics Trajectory Data

Daniel R. Roe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)

添加到收藏夹

Review Biochemistry & Molecular Biology

Cell cycle proliferation decisions: the impact of single cell analyses

Jacob P. Matson et al.

FEBS JOURNAL (2017)

添加到收藏夹

Article Chemistry, Physical

The opening/closure of the P-loop and hinge of BCR-ABL1 decodes the low/high bioactivities of dasatinib and axitinib

Jianyi Wang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Oncology

The addition of abemaciclib to sunitinib induces regression of renal cell carcinoma xenograft tumors

Jeffrey Small et al.

ONCOTARGET (2017)

添加到收藏夹

Article Oncology

CDK4/6 dual inhibitor abemaciclib demonstrates compelling preclinical activity against esophageal adenocarcinoma: a novel therapeutic option for a deadly disease

Juliann E. Kosovec et al.

ONCOTARGET (2017)

添加到收藏夹

Article Oncology

Preclinical characterization of abemaciclib in hormone receptor positive breast cancer

Raquel Torres-Guzman et al.

ONCOTARGET (2017)

添加到收藏夹

Article Pharmacology & Pharmacy

Abemaciclib: First Global Approval

Esther S. Kim

DRUGS (2017)

添加到收藏夹

Article Pharmacology & Pharmacy

Ribociclib: First Global Approval

Yahiya Y. Syed

DRUGS (2017)

添加到收藏夹

Review Cardiac & Cardiovascular Systems

RhoA/Rho-Kinase in the Cardiovascular System

Hiroaki Shimokawa et al.

CIRCULATION RESEARCH (2016)

添加到收藏夹

Review Pharmacology & Pharmacy

Classification of small molecule protein kinase inhibitors based upon the structures of their drug-enzyme complexes

Robert Roskoski

PHARMACOLOGICAL RESEARCH (2016)

添加到收藏夹

Article Biochemistry & Molecular Biology

Kinase hinge binding scaffolds and their hydrogen bond patterns

Li Xing et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2015)

添加到收藏夹

Article Chemistry, Medicinal

Cyclin dependent kinase (CDK) inhibitors as anticancer drugs

Concepcion Sanchez-Martinez et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2015)

添加到收藏夹

Article Pharmacology & Pharmacy

Palbociclib: First Global Approval

Sohita Dhillon

DRUGS (2015)

添加到收藏夹

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)

添加到收藏夹

Article Chemistry, Medicinal

Molecular Dynamics Simulations and Structural Network Analysis of c-Abl and c-Src Kinase Core Proteins: Capturing Allosteric Mechanisms and Communication Pathways from Residue Centrality

Amanda Tse et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

添加到收藏夹

Article Oncology

Preclinical characterization of the CDK4/6 inhibitor LY2835219: in-vivo cell cycle-dependent/independent anti-tumor activities alone/in combination with gemcitabine

Lawrence M. Gelbert et al.

INVESTIGATIONAL NEW DRUGS (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Pairwise Decomposition of an MMGBSA Energy Function for Computational Protein Design

Thomas Gaillard et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)

添加到收藏夹

Article Chemistry, Medicinal

Discovery of AMG 925, a FLT3 and CDK4 Dual Kinase Inhibitor with Preferential Affinity for the Activated State of FLT3

Zhihong Li et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

添加到收藏夹

Article Chemistry, Physical

Detailed conformation dynamics and activation process of wild type c-Abl and T3151 mutant

Li-Jun Yang et al.

JOURNAL OF MOLECULAR STRUCTURE (2014)

添加到收藏夹

Review Biochemistry & Molecular Biology

Signaling through cyclin D-dependent kinases

Y. J. Choi et al.

ONCOGENE (2014)

添加到收藏夹

Article Chemistry, Medicinal

Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors

Young Shin Cho et al.

ACS MEDICINAL CHEMISTRY LETTERS (2012)

添加到收藏夹

Article Chemistry, Medicinal

4-(Pyrazol-4-yl)-pyrimidines as Selective Inhibitors of Cyclin-Dependent Kinase 4/6

Young Shin Cho et al.

JOURNAL OF MEDICINAL CHEMISTRY (2010)

添加到收藏夹

Review Chemistry, Medicinal

Novel potent pharmacological cyclin-dependent kinase inhibitors

Jozefa Wesierska-Gadek et al.

FUTURE MEDICINAL CHEMISTRY (2009)

添加到收藏夹

Review Biochemistry & Molecular Biology

Rb family proteins as modulators of gene expression and new aspects regarding the interaction with chromatin remodeling enzymes

M. Macaluso et al.

ONCOGENE (2006)

添加到收藏夹

Article Chemistry, Medicinal

Toward understanding the structural basis of cyclin-dependent kinase 6 specific inhibition

Heshu Lu et al.

JOURNAL OF MEDICINAL CHEMISTRY (2006)

添加到收藏夹

Article Chemistry, Medicinal

Crystal structure of a human cyclin-dependent kinase 6 complex with a flavonol inhibitor, fisetin

HS Lu et al.

JOURNAL OF MEDICINAL CHEMISTRY (2005)

添加到收藏夹

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

An efficient hybrid explicit/implicit solvent method for biomolecular simulations

MS Lee et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.