4.7 Article

Identification of Phytoconstituents as Potent Inhibitors of Casein Kinase-1 Alpha Using Virtual Screening and Molecular Dynamics Simulations

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

Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies

Asifa Khan et al.

Summary: The study identifies two natural compounds, EGCG and quercitrin, as potential therapeutic targets for anti-cancer therapy against HK2 through virtual screening and molecular dynamics simulations.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

In silico identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor

Mahesh Kumar Teli et al.

Summary: Inhibition of PHD enzyme to induce HIF-alpha activation may serve as a potential therapeutic strategy for Alzheimer's disease.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Cell Biology

Protein kinase C-δ interacts with and phosphorylates ARD1

Kwang-Hoon Chun et al.

Summary: The study identified the interaction between PKCδ and mARD1, with PKCδ phosphorylating Ser(80) and Ser(108) of mARD1 as major phosphorylation sites. This suggests that PKCδ may transduce signals by regulating the phosphorylation of ARD1.

JOURNAL OF CELLULAR PHYSIOLOGY (2021)

Review Biochemistry & Molecular Biology

B Cell Lymphoma 2: A Potential Therapeutic Target for Cancer Therapy

Manzar Alam et al.

Summary: Defects in apoptosis mechanism can enhance cancer cell growth and survival. Bcl-2, as an important anti-apoptotic molecule, is over-expressed in various cancers and has become a target for novel anti-tumor treatments. BH3-mimetics are emerging as promising compounds for cancer therapy, with ongoing clinical trials targeting Bcl-2 for multiple cancers.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Article Biochemistry & Molecular Biology

MAP/Microtubule Affinity Regulating Kinase 4 Inhibitory Potential of Irisin: A New Therapeutic Strategy to Combat Cancer and Alzheimer's Disease

Rashid Waseem et al.

Summary: The study demonstrates that irisin binds to MARK4 and inhibits its activity, providing a new therapeutic approach for MARK4-associated diseases.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Article Chemistry, Medicinal

In-silico Studies and Wet-Lab Validation of Camptothecin Derivatives for Anti-Cancer Activity Against Liver (HepG2) and Lung (A549) Cancer Cell Lines

Komal Kalani et al.

Summary: This study demonstrates the effectiveness of using QSAR modelling, in silico ADMET, docking, chemical semi-synthesis, and in vitro evaluation studies to identify active camptothecin derivatives against cancer-targeting human liver and lung cancer cell lines. The experimental results are consistent with the predicted results, showing promise in the development of anticancer drugs from the natural product camptothecin.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2021)

Article Biochemistry & Molecular Biology

In silico identification of prolyl hydroxylase inhibitor by per-residue energy decomposition-based pharmacophore approach

Mahesh Kumar Teli et al.

Summary: This study identified a potential human PHD2 inhibitor for the treatment of oxidative/ischemic stress conditions through virtual screening and molecular simulation methods, indicating a novel therapeutic strategy for AD treatment.

JOURNAL OF CELLULAR BIOCHEMISTRY (2021)

Article Biochemistry & Molecular Biology

Effects of Aloe vera Flower Extract and Its Active Constituent Isoorientin on Skin Moisturization via Regulating Involucrin Expression: In Vitro and Molecular Docking Studies

Sultana Razia et al.

Summary: This study investigated the molecular mechanism targeting skin moisturization effects of the Aloe vera flower and its active constituent, Isoorientin (IO), showing that they can promote epidermal involucrin expression, regulate filaggrin and hyaluronan synthesis, and protect skin against UVB-induced damage. The findings suggest the potential of Aloe vera flower and IO as prominent ingredients for enhancing skin barrier function and improving skin-related pathologies.

MOLECULES (2021)

Article Biology

Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

Deeba Shamim Jairajpuri et al.

Summary: COVID-19 originated in China and spread globally through human-to-human transmission, caused by a newly emerged virus called SARS-CoV-2. The main protease of SARS-CoV-2, M-pro, is a key target for drug design. A high-throughput virtual screening process identified potential natural compounds to inhibit the M-pro of SARS-CoV-2.

SAUDI JOURNAL OF BIOLOGICAL SCIENCES (2021)

Article Biochemistry & Molecular Biology

ROCK2-Specific Inhibitor KD025 Suppresses Adipocyte Differentiation by Inhibiting Casein Kinase 2

Nhu Nguyen Quynh Tran et al.

Summary: KD025 is a ROCK2 isoform-specific inhibitor that inhibits adipocyte differentiation by inhibiting CK2. It shows comparable binding affinity to CK2 alpha and effectively inhibits CK2 at nanomolar concentrations. Both CX-4945 and KD025 act specifically in the middle stage of adipocyte differentiation, indicating that they may regulate the same target, CK2.

MOLECULES (2021)

Article Biochemical Research Methods

InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening

Taj Mohammad et al.

Summary: InstaDock is a free and open access GUI program that efficiently performs molecular docking and high-throughput virtual screening. It is the easiest and more interactive interface for molecular docking and high-throughput virtual screening compared to existing GUIs.

BRIEFINGS IN BIOINFORMATICS (2021)

Article Biotechnology & Applied Microbiology

Phytoconstituents and Medicinal Plants for Anticancer Drug Discovery: Computational Identification of Potent Inhibitors of PIM1 Kinase

Farah Anjum et al.

Summary: This study utilized structure-based virtual screening to discover potential phytoconstituents from medicinal plants that could inhibit PIM1 activity. Dehydrotectol and Nordracorubin were found to form stable protein-ligand complexes with PIM1, suggesting promising scaffolds for anticancer drug design.

OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY (2021)

Article Biochemistry & Molecular Biology

Identification and evaluation of glutathione conjugate gamma-l-glutamyl-l-cysteine for improved drug delivery to the brain

Saman Fatima et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)

Letter Biochemistry & Molecular Biology

Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1)

Mohd Amir et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)

Article Biochemistry & Molecular Biology

Ligand-based pharmacophore modeling and docking studies on vitamin D receptor inhibitors

Dharmendra Kumar Yadav et al.

JOURNAL OF CELLULAR BIOCHEMISTRY (2020)

Review Chemistry, Multidisciplinary

Ligand binding free energy and kinetics calculation in 2020

Vittorio Limongelli

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

Article Chemistry, Multidisciplinary

Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study

Dharmendra Kumar Yadav et al.

FRONTIERS IN CHEMISTRY (2020)

Review Chemistry, Multidisciplinary

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Eduardo Habib Bechelane Maia et al.

FRONTIERS IN CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Identification of Sphingosine Kinase-1 Inhibitors from Bioactive Natural Products Targeting Cancer Therapy

Deeba Shamim Jairajpuri et al.

ACS OMEGA (2020)

Review Biochemistry & Molecular Biology

Targeting Casein Kinase 1 (CK1) in Hematological Cancers

Pavlina Janovska et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2020)

Article Biochemistry & Molecular Biology

Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)

Taj Mohammad et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2019)

Review Biochemistry & Molecular Biology

The Light and Dark Sides of Virtual Screening: What Is There to Know?

Aleix Gimeno et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)

Review Chemistry, Medicinal

Virtual Screening Techniques in Drug Discovery: Review and Recent Applications

Sheisi F. L. da Silva Rocha et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2019)

Article Biochemistry & Molecular Biology

Investigation of inhibitory potential of quercetin to the pyruvate dehydrogenase kinase 3: Towards implications in anticancer therapy

Rashmi Dahiya et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2019)

Article Pharmacology & Pharmacy

Clomiphene promotes browning of white adipocytes via casein kinase-2 inhibition

Hyun-Jin Kim et al.

EUROPEAN JOURNAL OF PHARMACOLOGY (2019)

Review Biochemistry & Molecular Biology

Recent Advances in the Discovery of Novel Antiprotozoal Agents

Seong-Min Lee et al.

MOLECULES (2019)

Article Biochemistry & Molecular Biology

Structural Analysis and Conformational Dynamics of STN1 Gene Mutations Involved in Coat Plus Syndrome

Mohd Amir et al.

FRONTIERS IN MOLECULAR BIOSCIENCES (2019)

Review Biophysics

Dynamics of proteins in solution

Marco Grimaldo et al.

QUARTERLY REVIEWS OF BIOPHYSICS (2019)

Article Chemistry, Medicinal

Synthesis, biological evaluation and molecular docking study of 1-amino-2-aroylnaphthalenes against prostate cancer

Reeta Rai et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2018)

Review Cell Biology

Casein kinase 1α: biological mechanisms and theranostic potential

Shaojie Jiang et al.

CELL COMMUNICATION AND SIGNALING (2018)

Article Pharmacology & Pharmacy

Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane

Dharmendra K. Yadav et al.

FRONTIERS IN PHARMACOLOGY (2018)

Article Chemistry, Multidisciplinary

Insights Into the Bifunctional Aphidicolan-16-β-ol Synthase Through Rapid Biomolecular Modeling Approaches

Max Hirte et al.

FRONTIERS IN CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

Discovery of CNS-Like D3R-Selective Antagonists Using 3D Pharmacophore Guided Virtual Screening

June Hyeong Lee et al.

MOLECULES (2018)

Review Chemistry, Medicinal

Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure -function Relationships

Ahmad Abu Turab Naqvi et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2018)

Article Biotechnology & Applied Microbiology

New Targets for Parkinson's Disease: Adhesion G Protein-Coupled Receptor B1 is Downregulated by AMP-Activated Protein Kinase Activation

Jae-Sun Choi et al.

OMICS-A JOURNAL OF INTEGRATIVE BIOLOGY (2018)

Article Chemistry, Medicinal

Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies

B. Poornima et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)

Editorial Material Biochemical Research Methods

POINTS OF SIGNIFICANCE Principal component analysis

Jake Lever et al.

NATURE METHODS (2017)

Article Chemistry, Medicinal

Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer

Dharmendra K. Yadav et al.

DRUG DESIGN DEVELOPMENT AND THERAPY (2017)

Article Chemistry, Multidisciplinary

Docking Based 3D-QSAR Study of Tricyclic Guanidine Analogues of Batzelladine K As Anti-Malarial Agents

Nafees Ahmed et al.

FRONTIERS IN CHEMISTRY (2017)

Article Chemistry, Medicinal

Synthesis and biological evaluation of caffeic acid derivatives as potent inhibitors of α-MSH-stimulated melanogenesis

Hyeju Jo et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2017)

Article Biochemical Research Methods

Drug voyager: a computational platform for exploring unintended drug action

Min Oh et al.

BMC BIOINFORMATICS (2017)

Editorial Material Cardiac & Cardiovascular Systems

Which Variables Should be Considered as Confounders of p38-Mitogen Activated Protein Kinase Activation Measurements?

Kuk Hui Son et al.

ANNALS OF THORACIC SURGERY (2016)

Article Biochemistry & Molecular Biology

Quercetin Directly Interacts with Vitamin D Receptor (VDR): Structural Implication of VDR Activation by Quercetin

Ki-Young Lee et al.

BIOMOLECULES & THERAPEUTICS (2016)

Article Chemistry, Medicinal

Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors

Joonhyeok Choi et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

Article Biochemistry & Molecular Biology

Structural insight into the interaction between the Hox and HMGB1 and understanding of the HMGB1-enhancing effect of Hox-DNA binding

Hyun-Hwi Kim et al.

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (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)

Review Biochemistry & Molecular Biology

In silico characterization of binding mode of CCR8 inhibitor: homology modeling, docking and membrane based MD simulation study

Changdev G. Gadhe et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2015)

Article Chemistry, Medicinal

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires et al.

JOURNAL OF MEDICINAL CHEMISTRY (2015)

Article Toxicology

Role of protein kinase C- in cigarette smoke extract-induced apoptosis in MRC-5-cells

E. S. Son et al.

HUMAN & EXPERIMENTAL TOXICOLOGY (2015)

Article Cell Biology

Casein kinase 1 and Wnt/β-catenin signaling

Cristina-Maria Cruciat

CURRENT OPINION IN CELL BIOLOGY (2014)

Review Biochemistry & Molecular Biology

Biological functions of casein kinase 1 isoforms and putative roles in tumorigenesis

Birgit Schittek et al.

MOLECULAR CANCER (2014)

Article Biochemistry & Molecular Biology

Detecting protein atom correlations using correlation of probability of recurrence

Hiba Fataftah et al.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2014)

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)

Review Biochemistry & Molecular Biology

Structural Analysis of Hypothetical Proteins from Helicobacter pylori: An Approach to Estimate Functions of Unknown or Hypothetical Proteins

Sung Jean Park et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (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 Biochemistry & Molecular Biology

Src Kinase Phosphorylates RUNX3 at Tyrosine Residues and Localizes the Protein in the Cytoplasm

Yun-Mi Goh et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2010)

Article Biochemistry & Molecular Biology

Radius of gyration as an indicator of protein structure compactness

M. Yu. Lobanov et al.

MOLECULAR BIOLOGY (2008)

Article Multidisciplinary Sciences

Virtual screening of chemical libraries

BK Shoichet

NATURE (2004)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K

P Mark et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Biochemical Research Methods

PASS: prediction of activity spectra for biologically active substances

A Lagunin et al.

BIOINFORMATICS (2000)