Theoretical study on endocrine disrupting effects of polychlorinated dibenzo‐p‐dioxins using molecular docking simulation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Applied Toxicology"
DOI: 10.1002/jat.4039
Abstract: Polychlorinated dibenzo‐p‐dioxins (PCDDs) are hypothesized to exert their toxic effects in wildlife and humans via endocrine disruption. However, very scanty information is available on the underlying molecular interactions that trigger this disruption. In this study,… read more here.
Keywords: dibenzo dioxins; docking simulation; polychlorinated dibenzo; endocrine ... See more keywords
Isorenieratene interaction with human serum albumin: Multi-spectroscopic analyses and docking simulation.
Sign Up to like & getrecommendations! Published in 2018 at "Food chemistry"
DOI: 10.1016/j.foodchem.2018.02.105
Abstract: Isorenierantene was reported to be an aromatic carotenoid and has become a food ingredient, mainly from smear cheese, which possesses special antioxidant ability and significant photoprotective effect. In this paper, the interaction of isorenieratene with… read more here.
Keywords: multi spectroscopic; human serum; spectroscopy; docking simulation ... See more keywords
Novel adamantane-pyrazole and hydrazone hybridized: Design, synthesis, cytotoxic evaluation, SAR study and molecular docking simulation as carbonic anhydrase inhibitors
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128966
Abstract: Abstract A series of pyrazole derivatives 4, 5, 6, 12, 13, 14 as well as hydrazone derivatives 7, 10, 11 were synthesized starting from adamantane-1-carbohydrazide as the bioactive core. All newly designed adamantane derivates were… read more here.
Keywords: pyrazole; study; molecular docking; ic50 ... See more keywords
Integrating network pharmacology, molecular docking and simulation approaches with machine learning reveals the multi-target pharmacological mechanism of Berberis integerrima against diabetic nephropathy
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2023.2294165
Abstract: Abstract Diabetic nephropathy (DN) is one of the most feared complications of diabetes and key cause of end-stage renal disease (ESRD). Berberis integerrima has been widely used to treat diabetic complications, but exact molecular mechanism… read more here.
Keywords: docking simulation; pharmacology; machine learning; diabetic nephropathy ... See more keywords
Simultaneous semi-quantification and docking simulation of 43 compounds reveal bioactive difference between phenolics and alkaloids in fresh edible nut of Areca catechu L.
Sign Up to like & getrecommendations! Published in 2025 at "Natural product research"
DOI: 10.1080/14786419.2025.2571852
Abstract: There is a great controversy about the definition of fresh nut of Areca catechu L. around the world. The study created a database-affinity ultra-high-performance liquid chromatography-quadrupole-orbitrap-tandem mass spectrometry strategy. Through the strategy, a total of… read more here.
Keywords: docking simulation; nut areca; areca; fresh edible ... See more keywords
Molecular Docking and simulation studies of Flavanone and its Derived compounds on PI3K-AKT Pathway Targeting against Cancer.
Sign Up to like & getrecommendations! Published in 2022 at "Current drug discovery technologies"
DOI: 10.2174/1570163819666220526150152
Abstract: BACKGROUND Flavanone compounds and its related derivatives are reported to participating in controlling cell cycle, Angiogenesis, and metastasis. Phosphoinositide 3-kinases is major drug target. METHODS Crystalize structure of Phosphoinositide 3-kinases-Akt complex obtained from Protein Data… read more here.
Keywords: molecular docking; flavanone derivatives; simulation studies; drug ... See more keywords
QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27154951
Abstract: ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly… read more here.
Keywords: molecular docking; tyrosine kinase; alk tyrosine; docking simulation ... See more keywords
Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies
Sign Up to like & getrecommendations! Published in 2022 at "Nutrients"
DOI: 10.3390/nu14122476
Abstract: One of the symptoms of Alzheimer’s disease (AD) is low acetylcholine level due to high acetylcholinesterase (AChE) activity. For this reason, AChE inhibitors are used in the treatment of AD, the prolonged use of which… read more here.
Keywords: hydroxybenzoic acids; ache inhibitors; ache; acetylcholinesterase ... See more keywords
Evaluation of Activity of Sesquiterpene Lactones and Chicory Extracts as Acetylcholinesterase Inhibitors Assayed in Calorimetric and Docking Simulation Studies
Sign Up to like & getrecommendations! Published in 2022 at "Nutrients"
DOI: 10.3390/nu14173633
Abstract: The aim of the study was to explain the effects of sesquiterpene lactones (SLs) from chicory (Cichorium intybus L.) root extracts as inhibitors of acetylcholinesterase (AChE) at the molecular level and to determine the inhibition… read more here.
Keywords: chicory; chicory extracts; sesquiterpene lactones; ache ... See more keywords
Comment on Budryn et al. Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies. Nutrients 2022, 14, 2476
Sign Up to like & getrecommendations! Published in 2022 at "Nutrients"
DOI: 10.3390/nu14224859
Abstract: It is with great interest that we read the article entitled "Hydroxybenzoic Acids as Acetylcholinesterase Inhibitors: Calorimetric and Docking Simulation Studies" published in Nutrients 2022, 14, 2476 [...]. read more here.
Keywords: acetylcholinesterase inhibitors; hydroxybenzoic acids; inhibitors calorimetric; calorimetric docking ... See more keywords
Molecular docking and simulation analysis of selected herbal compounds against GP63, FPPS, and NMT, three important Leishmania major proteins
Sign Up to like & getrecommendations! Published in 2025 at "Research in Pharmaceutical Sciences"
DOI: 10.4103/rps.rps_123_24
Abstract: Background and purpose: Leishmaniasis has been categorized as one of the most significant tropical illnesses, often ignored. This study aimed to find effective plant compounds to combat the pathogenicity of the Leishmania parasite. Experimental approach:… read more here.
Keywords: molecular docking; docking simulation; leishmania; simulation ... See more keywords