Evaluation of in vitro and in silico anti-inflammatory potential of some selected medicinal plants of Bangladesh against cyclooxygenase-II enzyme

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

(2021) Firoz A. Dain Md Opo et al.   Scientific Reports

Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant (Azadiractha indica) against human cancer by targeting MCM7 protein

(2021) Foysal Ahammad et al.   BRIEFINGS IN BIOINFORMATICS

QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as potent antipsychotic drugs

(2020) Sabitu Babatunde Olasupo et al.   Journal of the Iranian Chemical Society

Potential inhibitors for the novel coronavirus (SARS-CoV-2)

(2020) Yanqiang Han et al.   BRIEFINGS IN BIOINFORMATICS

Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

(2020) Nabajyoti Baildya et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2

(2020) Anamika Basu et al.   Scientific Reports

Falcarindiol Purified From Carrots Leads to Elevated Levels of Lipid Droplets and Upregulation of Peroxisome Proliferator-Activated Receptor-γ Gene Expression in Cellular Models

(2020) Camilla Bertel Andersen et al.   Frontiers in Pharmacology

Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro

(2020) Shiv Bharadwaj et al.   BRIEFINGS IN BIOINFORMATICS

Bioengineering of Anti‐Inflammatory Natural Products

(2020) Lea Winand et al.   ChemMedChem

Anti-Inflammatory Effects of Heritiera littoralis Fruits on Dextran Sulfate Sodium- (DSS-) Induced Ulcerative Colitis in Mice by Regulating Gut Microbiota and Suppressing NF-κB Pathway

(2020) Guosheng Lin et al.   Biomed Research International

Dietary Polyacetylenic Oxylipins Falcarinol and Falcarindiol Prevent Inflammation and Colorectal Neoplastic Transformation: A Mechanistic and Dose-Response Study in A Rat Model

(2019) Morten Kobaek-Larsen et al.   Nutrients

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Evaluation of antioxidant, anti-hemolytic and anticancer activity of various solvent extracts of Acacia hydaspica R. Parker aerial parts

(2016) Tayyaba Afsar et al.   BMC Complementary and Alternative Medicine

Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase

(2015) S.V.G. Reddy et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Medicinal plants with anti-inflammatory activities

(2015) Francesco Maione et al.   NATURAL PRODUCT RESEARCH

Squalene targets pro- and anti-inflammatory mediators and pathways to modulate over-activation of neutrophils, monocytes and macrophages

(2015) Ana Cárdeno et al.   Journal of Functional Foods

Applications of Docking and Molecular Dynamic Studies on the Search for New Drugs Against the Biological Warfare Agents Bacillus anthracis and Yersinia pestis

(2014) Tanos França et al.   Current Computer-Aided Drug Design

Multi-target approach for natural products in inflammation

(2014) Andreas Koeberle et al.   DRUG DISCOVERY TODAY

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

UCSF Chimera, MODELLER, and IMP: An integrated modeling system

(2011) Zheng Yang et al.   JOURNAL OF STRUCTURAL BIOLOGY

Assessment of the anti-angiogenic, anti-inflammatory and antinociceptive properties of ethyl vanillin

(2010) Hyun-Joo Jung et al.   ARCHIVES OF PHARMACAL RESEARCH

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation