Journal ArticleDOI
Structure-based drug design of peroxisome proliferator-activated receptor gamma inhibitors: ferulic acid and derivatives.
TLDR
Peroxisome proliferator-activated receptor gamma (PPARγ), ligand-activated transcription factor, is a key modulator of genes considered in diabetes development as well as treatment as mentioned in this paper.Abstract:
Peroxisome proliferator-activated receptor gamma (PPARγ), ligand-activated transcription factor, is a key modulator of genes considered in diabetes development as well as treatment. Adipogenesis di...read more
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Inhibition of Quorum Sensing and Biofilm Formation in Chromobacterium violaceum by Fruit Extracts of Passiflora edulis.
Mahendrarajan Venkatramanan,Pitchaipillai Sankar Ganesh,Renganathan Senthil,Jeyachandran Akshay,Arumugam Veera Ravi,Kulanthaivel Langeswaran,Jamuna Vadivelu,Samuthira Nagarajan,Kaliaperumal Rajendran,Esaki M. Shankar +9 more
TL;DR: It was found that hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester of P. edulis remarkably interacted with CviR to inhibit the QS system and could likely be evaluated for treating C. violaceum infections.
Journal ArticleDOI
Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking
Ashwani Kumar,Parvin Kumar +1 more
TL;DR: The developed QSAR models are descriptive and predictive in nature and the results are in sound agreement with the experimental observations.
Journal ArticleDOI
Natural Products as Sources of Multitarget Compounds: Advances in the Development of Ferulic Acid as Multitarget Therapeutic
TL;DR: Ferulic acid exhibits various therapeutic actions by modulation of various signal transduction pathways such as Nrf2, p38, and mTOR, which further help in treating various pathophysiological conditions such as cancer, skin diseases, brain disorders, diabetes, Parkinson's disease, hypoxia, hepatic disorders, H1N1 flu, and viral infections as mentioned in this paper .
Journal ArticleDOI
Effects of ferulic acid on muscle development and intestinal microbiota of zebrafish
Xiaoyu Yin,Wuyun Liu,Hao Chen,Chelimuge Qi,Hongsong Chen,Huaxin Niu,Jingfeng Yang,Kevin W.H. Kwok,Wu Dong +8 more
TL;DR: Zhang et al. as discussed by the authors evaluated both safety and mechanism of efficacy in zebrafish model and concluded that FA can be a safe growth promotor in fish particularly in skeletal muscles.
Journal ArticleDOI
Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus.
Senthil Renganathan,Sakthivel Manokaran,Preethi Vasanthakumar,Usha Singaravelu,Pok-Son Kim,Arne Kutzner,Klaus Heese +6 more
TL;DR: In this article, phytochemicals present in Leucaena leucocephala (Lam.) De Wit leaves were identified by gas chromatography-mass spectrometry and further examined by qualitative and quantitative methods.
References
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes
Richard A. Friesner,Robert B. Murphy,Matthew P. Repasky,Leah L. Frye,Jeremy R. Greenwood,Thomas A. Halgren,Paul C. Sanschagrin,Daniel T. Mainz +7 more
TL;DR: Enrichment results demonstrate the importance of the novel XP molecular recognition and water scoring in separating active and inactive ligands and avoiding false positives.
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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
TL;DR: It is shown that database enrichment is improved with proper preparation and that neglecting certain steps of the preparation process produces a systematic degradation in enrichments, which can be large for some targets.
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Chemistry and Biological Activities of Flavonoids: An Overview
Shashank Kumar,Abhay K. Pandey +1 more
TL;DR: The structural features of flavonoids, their beneficial roles in human health, and significance in plants as well as their microbial production are highlighted.
Journal ArticleDOI
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
Samuel Genheden,Ulf Ryde +1 more
TL;DR: The authors review the use of MM/PBSA and MM/GBSA methods to calculate ligand-binding affinities, with an emphasis on calibration, testing and validation, as well as attempts to improve the methods, rather than on specific applications.
Journal ArticleDOI
The Protein Data Bank.
Helen M. Berman,Tammy Battistuz,Talapady N. Bhat,Wolfgang F. Bluhm,Philip E. Bourne,Philip E. Bourne,Kyle Burkhardt,Zukang Feng,Gary L. Gilliland,Lisa Iype,Shri Jain,Phoebe Fagan,Jessica Marvin,David Padilla,Veerasamy Ravichandran,Bohdan Schneider,Narmada Thanki,Helge Weissig,John D. Westbrook,Christine Zardecki +19 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information, and near-term plans for the future development of the resource are described.