Computer-aided discovery of bis-indole derivatives as multi-target drugs against cancer and bacterial infections: DFT, docking, virtual screening, and molecular dynamics studies
出版年份 2020 全文链接
标题
Computer-aided discovery of bis-indole derivatives as multi-target drugs against cancer and bacterial infections: DFT, docking, virtual screening, and molecular dynamics studies
作者
关键词
Bis-indole derivatives, Multi-target drugs, Density functional theory, Molecular dynamics simulation, Binding free energy
出版物
JOURNAL OF MOLECULAR LIQUIDS
Volume 320, Issue -, Pages 114375
出版商
Elsevier BV
发表日期
2020-09-25
DOI
10.1016/j.molliq.2020.114375
参考文献
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。- Role of Indole Scaffolds as Pharmacophores in the Development of Anti-Lung Cancer Agents
- (2020) Jyothi Dhuguru et al. MOLECULES
- Spiro‐Indole‐Coumarin Hybrids: Synthesis, ADME, DFT, NBO Studies and In Silico Screening through Molecular Docking on DNA G‐Quadruplex
- (2020) Leena Khanna et al. ChemistrySelect
- Relational dynamics obtained through simulation studies of thioredoxin reductase: From a multi-drug resistant Entamoeba histolytica
- (2020) Zahra Shahzadi et al. JOURNAL OF MOLECULAR LIQUIDS
- Re-Engineering Organocatalysts for Asymmetric Friedel–Crafts Alkylation of Indoles through Computational Studies
- (2020) Gabriela G. Gerosa et al. JOURNAL OF ORGANIC CHEMISTRY
- Editorial: In silico Methods for Drug Design and Discovery
- (2020) Simone Brogi et al. Frontiers in Chemistry
- Toward Multi-Targeted Platinum and Ruthenium Drugs—A New Paradigm in Cancer Drug Treatment Regimens?
- (2019) Reece G. Kenny et al. CHEMICAL REVIEWS
- Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule
- (2019) Renyer A. Costa et al. Journal of Chemistry
- Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity
- (2019) Nguyen Thanh Nguyen et al. Journal of Chemical Information and Modeling
- Design-based synthesis, molecular docking analysis of an anti-inflammatory drug, and geometrical optimization and interaction energy studies of an indole acetamide derivative
- (2019) Fares Hezam Al-Ostoot et al. JOURNAL OF MOLECULAR STRUCTURE
- Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity
- (2018) Malay Kumar Rana et al. CHEMICAL PHYSICS
- Indole in the target-based design of anticancer agents: A versatile scaffold with diverse mechanisms
- (2018) Sakineh Dadashpour et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
- (2018) Thomas Gaillard Journal of Chemical Information and Modeling
- admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties
- (2018) Hongbin Yang et al. BIOINFORMATICS
- Molecular docking and simulation study for synthesis of alternative dapsone derivative as a newer antileprosy drug in multidrug therapy
- (2018) Shasank S. Swain et al. JOURNAL OF CELLULAR BIOCHEMISTRY
- Ionic liquid catalysed multicomponent synthesis, antifungal activity, docking studies and in silico ADMET properties of novel fused Chromeno-Pyrazolo-Phthalazine derivatives
- (2017) P. Sagar Vijay Kumar et al. Journal of Saudi Chemical Society
- Sequential one-pot synthesis of bis(indolyl)glyoxylamides: Evaluation of antibacterial and anticancer activities
- (2016) Mukund P. Tantak et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Discovery of bisindolyl-substituted cycloalkane-anellated indoles as novel class of antibacterial agents against S. aureus and MRSA
- (2016) Mardia Telep El-Sayed et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Multitarget Drug Discovery and Polypharmacology
- (2016) Maria Laura Bolognesi et al. ChemMedChem
- Synthesis and anticholinesterase activity of coumarin-3-carboxamides bearing tryptamine moiety
- (2016) Samaneh Ghanei-Nasab et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Molecular Modeling, Synthesis, and Anti-HIV Activity of Novel Isoindolinedione Analogues as Potent Non-nucleoside Reverse Transcriptase Inhibitors
- (2015) Garima Kumari et al. Chemical Biology & Drug Design
- Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Methemoglobin Generation
- (2015) Haining Liu et al. CHEMICAL RESEARCH IN TOXICOLOGY
- Defining Known Drug Space Using DFT
- (2015) Anna M. Matuszek et al. Molecular Informatics
- Indole Alkaloids from Catharanthus roseus: Bioproduction and Their Effect on Human Health
- (2015) Lorena Almagro et al. MOLECULES
- Indolinone-based acetylcholinesterase inhibitors: Synthesis, biological activity and molecular modeling
- (2014) Hamidreza Akrami et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
- (2014) Rashmi Kumari et al. Journal of Chemical Information and Modeling
- Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism
- (2014) Rosivaldo S. Borges et al. JOURNAL OF MOLECULAR MODELING
- Novel indolyl-pyrimidine derivatives: synthesis, antimicrobial, and antioxidant evaluations
- (2014) Mosaad Sayed Mohamed et al. MEDICINAL CHEMISTRY RESEARCH
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- Synthesis and biological evaluation of indole-based, anti-cancer agents inspired by the vascular disrupting agent 2-(3′-hydroxy-4′-methoxyphenyl)-3-(3″,4″,5″-trimethoxybenzoyl)-6-methoxyindole (OXi8006)
- (2013) Matthew T. MacDonough et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Synthesis and antioxidant properties of substituted 2-phenyl-1H-indoles
- (2013) Cigdem Karaaslan et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Polypharmacology in a Single Drug: Multitarget Drugs
- (2013) M. L. Bolognesi CURRENT MEDICINAL CHEMISTRY
- Biomedical Importance of Indoles
- (2013) Nagendra Kaushik et al. MOLECULES
- Target identification and mechanism of action in chemical biology and drug discovery
- (2013) Monica Schenone et al. Nature Chemical Biology
- Antibiotics: A New Hope
- (2012) Gerard D. Wright CHEMISTRY & BIOLOGY
- Synthesis and anti-tumor activity of 2-amino-3-cyano-6-(1H-indol-3-yl)-4-phenylpyridine derivatives in vitro
- (2011) Fan Zhang et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Identification of novel deoxyribofuranosyl indole antimicrobial agents
- (2011) Atmika Paudel et al. JOURNAL OF ANTIBIOTICS
- Systems Pharmacology: Bridging Systems Biology and Pharmacokinetics-Pharmacodynamics (PKPD) in Drug Discovery and Development
- (2011) Piet H. van der Graaf et al. PHARMACEUTICAL RESEARCH
- Benzoxazinoid Metabolites Regulate Innate Immunity against Aphids and Fungi in Maize
- (2011) Shakoor Ahmad et al. PLANT PHYSIOLOGY
- Exome sequencing identifies a spectrum of mutation frequencies in advanced and lethal prostate cancers
- (2011) A. Kumar et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Nanoliposomes for encapsulation and delivery of the potential antitumoral methyl 6-methoxy-3-(4-methoxyphenyl)-1H-indole-2-carboxylate
- (2011) Ana S Abreu et al. Nanoscale Research Letters
- Synthesis and Antiviral Activity of New Indole-Based Heterocycles
- (2010) Hassan Abdel-Gawad et al. CHEMICAL & PHARMACEUTICAL BULLETIN
- Privileged scaffolds for library design and drug discovery
- (2010) Matthew E Welsch et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Antioxidant activity of unexplored indole derivatives: Synthesis and screening
- (2010) Mónica S. Estevão et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Estimation of ADME Properties with Substructure Pattern Recognition
- (2010) Jie Shen et al. Journal of Chemical Information and Modeling
- Amidine derived inhibitors of acid-sensing ion channel-3 (ASIC3)
- (2009) Scott D. Kuduk et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- The synthesis of 2- and 3-aryl indoles and 1,3,4,5-tetrahydropyrano[4,3-b]indoles and their antibacterial and antifungal activity
- (2009) Tlabo C. Leboho et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Peroxisome proliferator-activated receptor γ-dependent activity of indole ring-substituted 1,1-bis(3′-indolyl)-1-(p-biphenyl)methanes in cancer cells
- (2009) Jingjing Guo et al. CANCER CHEMOTHERAPY AND PHARMACOLOGY
- A Genome-wide RNAi Screen Identifies Multiple Synthetic Lethal Interactions with the Ras Oncogene
- (2009) Ji Luo et al. CELL
- Synthesis and Antimicrobial Activity of Some 5-Substituted-3-phenyl-Nβ-(Substituted-2-oxo-2H-pyrano[2,3-b]quinoline-3-carbonyl)-1H-indole-2-carboxyhydrazide
- (2009) Basavarajaiah Suliphal Devara Mathada et al. CHEMICAL & PHARMACEUTICAL BULLETIN
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
- (2009) Garrett M. Morris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- From Nature to Drug Discovery: The Indole Scaffold as a ‘Privileged Structure’
- (2009) Fernando de Sa Alves et al. MINI-REVIEWS IN MEDICINAL CHEMISTRY
- Investigation of Antimicrobial Activities of Indole-3-Aldehyde Hydrazide/Hydrazone Derivatives
- (2008) Gokce Gurkok et al. CHEMOTHERAPY
- Synthesis, pharmacological screening, quantum chemical and in vitro permeability studies of N-Mannich bases of benzimidazoles through bovine cornea
- (2008) E. Philip Jesudason et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Pharmacokinetics in Drug Discovery
- (2007) Ana Ruiz-Garcia et al. JOURNAL OF PHARMACEUTICAL SCIENCES
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More