Titanocene anticancer complexes and their binding mode of action to human serum albumin: a computational study [PDF]
, 2011 Due to the pivotal role played by human serum albumin (HSA) in the transport and cytotoxicity of titanocene complexes, a docking study has been performed on a selected set of titanocene complexes to aid in the current understanding of the potential mode ...
Nutt, David R. +3 more
core +1 more source
FEBS Letters, EarlyView.In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai +9 more
wiley +1 more source
Molecular modelling studies of binding of DACD derivatives into G-Quadruplex DNA: comparison of force field and quantum polarized ligand docking methods [PDF]
, 2012 The DNA G-qadruplexes are one of the targets being actively explored for anti-cancer therapy by inhibiting them through small molecules. This computational study was conducted to predict the binding strengths and orientations of a set of novel dimethyl ...
Cardin, Christine J. +1 more
core
Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I [PDF]
, 2011 Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Dharmendra K. Yadav +2 more
core +2 more sources
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
An accurate and universal protein-small molecule batch docking solution using Autodock Vina
Results in Engineering, 2023 As an important theoretical computation method in computer-aided drug design, molecular docking has significantly shifted the paradigm of drug discovery.
Xinhao Che, Qilei Liu, Lei Zhang
doaj +1 more source
Molecular Docking on Azepine Derivatives as Potential Inhibitors for H1N1-A Computational Approach [PDF]
, 2014 Azepine are an important class of organic compounds. They are effective in a wide range of biological activity such as antifeedants, antidepressants, CNS stimulants, calcium channel blocker, antimicrobial and antifungal properties.
Frimayanti, N. (Neni) +2 more
core
SUR1 Receptor Interaction with Hesperidin and Linarin Predicts Possible Mechanisms of Action of Valeriana officinalis in Parkinson. [PDF]
, 2016 Parkinson's disease (PD) is one of the most common neurodegenerative disorders. A theoretical approach of our previous experiments reporting the cytoprotective effects of the Valeriana officinalis compounds extract for PD is suggested.
Andrade, Bruno +7 more
core +4 more sources
FEBS Letters, EarlyView.This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel +13 more
wiley +1 more source
Biological evaluations of novel 2,3,3-Trisphosphonate in osteoclastic and osteoblastic activities [PDF]
, 2017 Bisphosphonates (BPs) are the first line treatment for many bone diseases including hypercalcimia associated with bone malignancies. In this paper, we introduce a new analogue of bisphosphonate called the 2,3,3-Trisphosphonate (2,3,3-TriPP) that was ...
Boccaccini, Aldo R. +4 more
core +3 more sources