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SAR and QSAR in Environmental Research

S Gupta, S Mallick
In this study, a support vector machine (SVM) based multi-species QSAR (quantitative structure-activity relationship) model was developed for predicting the water-plant cuticular polymer matrix membrane (MX) partition coefficient, KMXw of diverse chemicals using two simple molecular descriptors derived from the chemical structures and following the OECD guidelines. Accordingly, the Lycopersicon esculentum Mill. data were used to construct the QSAR model that was externally validated using three other plant species data...
January 18, 2018: SAR and QSAR in Environmental Research
A D Şahin, M T Saçan
Toxic potencies of xenobiotics such as halogenated aromatic hydrocarbons inducing 2,3,7,8-tetrachlorodibenzo-p-dioxin/2,3,7,8-tetrachlorodibenzofuran (TCDD/TCDF)-like effects were investigated by quantitative structure-toxicity relationships (QSTR) using their aryl hydrocarbon receptor (AhR) binding affinity data. A descriptor pool was created using the SPARTAN 10, DRAGON 6.0 and ADMET 8.0 software packages, and the descriptors were selected using QSARINS (v.2.2.1) software. The QSTR models generated for AhR binding affinities of chemicals with TCDD/TCDF-like effects were internally and externally validated in line with the Organization of Economic Co-operation and Development (OECD) principles...
January 8, 2018: SAR and QSAR in Environmental Research
O Kouatly, Ph Eleftheriou, A Petrou, D Hadjipavlou-Litina, A Geronikaki
Docking analysis was used to predict the effectiveness of adamantanyl insertion in improving cycloxygenase/lipoxygenase (COX/LOX) inhibitory action of previously tested 2-thiazolylimino-5-arylidene-4-thiazolidinones. The crystal structure data of human 5-LOX (3O8Y), ovine COX-1 (1EQH) and mouse COX-2 (3ln1) were used for docking analysis. All docking calculations were carried out using AutoDock 4.2 software. Following prediction results, 11 adamantanyl derivatives were synthesized and evaluated for biological action...
January 4, 2018: SAR and QSAR in Environmental Research
J Devillers
Zika virus (ZIKV) is a mosquito-borne flavivirus for which there are no vaccines or specific therapeutics. To find drugs active on the virus is a complex, expensive and time-consuming process. The prospect of drug repurposing, which consists of finding new indications for existing drugs, is an interesting alternative to expedite drug development for specific diseases. In theory, drug repurposing is also able to respond much more rapidly to a crisis than a classical drug discovery process. Consequently, the methodology is attractive for vector-borne diseases that can emerge or re-emerge worldwide with the risk to become pandemic quickly...
January 4, 2018: SAR and QSAR in Environmental Research
R K Goel, D Y Gawande, A A Lagunin, V V Poroikov
Traditional knowledge guides the use of plants for restricted therapeutic indications, but their pharmacological actions may be found beyond their ethnic therapeutic indications employing emerging computational tools. In this context, the present study was envisaged to explore the novel pharmacological effect of Achyranthes aspera (A. aspera) using PASS and PharmaExpert software tools. Based on the predicted mechanisms of the antidepressant effect for all analysed phytoconstituents of A. aspera, one may suggest its significant antidepressant action...
December 19, 2017: SAR and QSAR in Environmental Research
D A Shulga, O I Titov, S A Pisarev, V A Palyulin
Nowadays, as computing has become much more available, a fresh momentum has been observed in the field of re-visioning and re-parameterizing the usual tools, as well as estimating for the incorporation of new qualitative capabilities, aimed at making more accurate and reliable predictions in drug discovery processes. Inspired by the success of modelling the electrostatic part of the halogen bonding (XB) by means of the distributed multipole expansion, a study is presented which attempts to extend this approach to a tougher case of σ-hole interaction: sulphur-based chalcogen bonding...
December 19, 2017: SAR and QSAR in Environmental Research
T Jha, N Adhikari, A Saha, S A Amin
Matrix metalloproteinase-2 (MMP-2) is a potential target in anticancer drug discovery due to its association with angiogenesis, metastasis and tumour progression. In this study, 67 glutamic acid derivatives, synthesized and evaluated as MMP-2 inhibitors, were taken into account for multi-QSAR modelling study (regression-based 2D-QSAR, classification-based LDA-QSAR, Bayesian classification QSAR, HQSAR, 3D-QSAR CoMFA and CoMSIA as well as Open3DQSAR). All these QSAR studies were statistically validated individually...
December 19, 2017: SAR and QSAR in Environmental Research
P Kumar, R Kaalia, A Srinivasan, I Ghosh
Health care systems have benefitted from rational drug discovery processes like vHTS, virtual high throughput screening pharmacophores and quantitative structure-activity relationships, and many challenges have been explored using such techniques: decisions on specificity and selectivity are made after screening millions of molecules for multiple targets. Recent challenges in drug research emphasize the design of drugs that bind with more than one target of interest (multi-target) and do not bind with undesirable targets...
December 15, 2017: SAR and QSAR in Environmental Research
B Sepehri, R Ghavami
Ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS) approaches were used to identify new inhibitors for ATAD2 bromodomain. The LBVS approach was used to search 23,129,083 clean compounds to identify compounds similar to an active compound with reported pIC50 equal to 7.2. Based on LBVS results, 19 compounds were selected. To perform SBVS, by applying nine filters on 23,129,083 clean compounds, 1,057,060 compounds were selected. After performing SBVS on these selected compounds with idock software, 16 compounds with the lowest binding energies were selected...
December 1, 2017: SAR and QSAR in Environmental Research
H K Shin, K Y Kim, J W Park, K T No
Computational approaches have been suggested as an informative tool for risk assessment of nanomaterials. Nano (quantitative) structure-activity relationship, nano-(Q)SAR, models have been developed to predict toxicity of metal oxide (MOx) nanoparticles (NPs); however, the packing structure and cluster of nanoparticle have been included for the descriptor calculation in only two studies. This study proposed spherical cluster and hydroxyl metal coordination complex to calculate descriptors for development of nanoparticle cytotoxicity classification model...
November 30, 2017: SAR and QSAR in Environmental Research
A V Rudik, A V Dmitriev, V M Bezhentsev, A A Lagunin, D A Filimonov, V V Poroikov
Biotransformation is a process of the chemical modifications which may lead to the reactive metabolites, in particular the epoxides. Epoxide reactive metabolites may cause the toxic effects. The prediction of such metabolites is important for drug development and ecotoxicology studies. Epoxides are formed by some oxidation reactions, usually catalysed by cytochromes P450, and represent a large class of three-membered cyclic ethers. Identification of molecules, which may be epoxidized, and indication of the specific location of epoxide functional group (which is called SOE - site of epoxidation) are important for prediction of epoxide metabolites...
November 20, 2017: SAR and QSAR in Environmental Research
Y Wang, F Yan, Q Jia, Y Dai, Q Wang
The development of new and safe anti-human immunodeficiency virus (anti-HIV) drugs has been an urgent task for medical research recently. Herein, based on the norm-index descriptors proposed in this work and previous works, a couple of models were developed for investigating the quantitative structure-activity/toxicity relationship (QSAR/QSTR) of dual-target anti-HIV integrase (IN) and reverse transcriptase (RT) inhibitors. The validation results proved that the developed models were stable and reliable, both in statistical quality and predictive capacity...
November 20, 2017: SAR and QSAR in Environmental Research
M Vračko, V Drgan
Methods for clustering and measures of similarity of chemical structures have become an important supporting tool in chemoinformatics. They represent the basis for categorization of chemicals and read-across, where a molecular property is estimated from 'similar molecules'. This study proposes a clustering scheme within the given dataset with respect to a reference dataset. The scheme was applied on two datasets ToxCast_AR_Agonist and ToxCast_AR_Antagonists with 1654 and 1522 compounds, respectively. The compounds are tested to androgen receptor activity (AR) in 11 high throughput screening assays...
November 20, 2017: SAR and QSAR in Environmental Research
M F Andrada, E G Vega-Hissi, M R Estrada, J C Garro Martinez
This study performed an analysis of the influence of the training and test set rational selection on the quality and predictively of the quantitative structure-activity relationship (QSAR) model. The study was carried out on three different datasets of Influenza Neuraminidase (H1N1) inhibitors. The three datasets were divided into training and test sets using three rational selection methods: based on k-means, Kennard-Stone algorithm and Activity and the results were compared with Random selection. Then, a total of 31,490 mathematical models were developed and those models that presented a determination coefficient higher than: r(2)train > 0...
November 14, 2017: SAR and QSAR in Environmental Research
S S Bhunia, A K Saxena
The GPVI receptor on the platelets plays a major role in inhibiting arterial thrombosis with limited risk of bleeding and is considered a potential anti-thrombotic target for arterial thrombosis. In the reported anti-thrombotics, tetrahydropyridoindoles, the title compound was the best inhibitor of the collagen mediated platelet aggregation by antagonizing the platelet receptor GPVI. Interestingly, the racemic title compound showed better antagonism (IC50 racemate = 6.7 μM) than either of its enantiomers (IC50 S enantiomer = 25...
November 14, 2017: SAR and QSAR in Environmental Research
D K Behera, P M Behera, L Acharya, A Dixit
Lipid metabolism plays a significant role in influenza virus replication and subsequent infection. The regulatory mechanism governing lipid metabolism and viral replication is not properly understood to date, but both Phospholipase D (PLD1 and PLD2) activities are stimulated in viral infection. In vitro studies indicate that chemical inhibition of PLD1 delays viral entry and reduction of viral loads. The current study reports a three-dimensional pharmacophore model based on 35 known PLD1 inhibitors. A sub-set of 25 compounds was selected as the training set and the remaining 10 compounds were kept in the test set...
November 8, 2017: SAR and QSAR in Environmental Research
S Bhargava, N Adhikari, S A Amin, K Das, S Gayen, T Jha
Application of HIV-1 protease inhibitors (as an anti-HIV regimen) may serve as an attractive strategy for anti-HIV drug development. Several investigations suggest that there is a crucial need to develop a novel protease inhibitor with higher potency and reduced toxicity. Monte Carlo optimized QSAR study was performed on 200 hydroxyethylamine derivatives with antiprotease activity. Twenty-one QSAR models with good statistical qualities were developed from three different splits with various combinations of SMILES and GRAPH based descriptors...
October 26, 2017: SAR and QSAR in Environmental Research
C A Ganou, P Th Eleftheriou, P Theodosis-Nobelos, M Fesatidou, A A Geronikaki, T Lialiaris, E A Rekka
PTP1b is a protein tyrosine phosphatase involved in the inactivation of insulin receptor. Since inhibition of PTP1b may prolong the action of the receptor, PTP1b has become a drug target for the treatment of type II diabetes. In the present study, prediction of inhibition using docking analysis targeted specifically to the active or allosteric site was performed on 87 compounds structurally belonging to 10 different groups. Two groups, consisting of 15 thiomorpholine and 10 thiazolyl derivatives exhibiting the best prediction results, were selected for in vitro evaluation...
February 2018: SAR and QSAR in Environmental Research
S Nandi, S Ahmed, A K Saxena
The virulence of tuberculosis infections resistant to conventional combination drug regimens cries for the design of potent fluoroquinolone compounds to be used as second line antimycobacterial chemotherapeutics. One of the most effective in silico methods is combinatorial design and high throughput screening by a ligand-based pharmacophore prior to experiment. The combinatorial design of a series of 3850 fluoroquinolone and isothiazoloquinolone compounds was then screened virtually by applying a topological descriptor based quantitative structure activity relationship (QSAR) for predicting highly active congeneric quinolone leads against Mycobacterium fortuitum and Mycobacterium smegmatis...
February 2018: SAR and QSAR in Environmental Research
K Bolelli, Y Musdal, E Aki-Yalcin, B Mannervik, I Yalcin
Human GSTP1-1 is one of the most important proteins, which overexpresses in a large number of human tumours and is involved in the development of resistance to several anticancer drugs. So, it has become an important target in cancer treatment. In this study, 12 benzothiazole derivatives were synthesized and screened for their in vitro inhibitory activity for hGSTP1-1. Among these compounds, two of them (compounds #2 and #5) have been found to be the leads when compared with the reference drug etoposide. In order to analyse the structure-activity relationships (SARs) and to investigate the binding side interactions of the observed lead compounds, a HipHop pharmacophore model was generated and the molecular docking studies were performed by using CDocker method...
November 2017: SAR and QSAR in Environmental Research
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