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SAR and QSAR in Environmental Research Volume 30, 2019 - Issue 8
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In silico design of diacylglycerol acyltransferase-1 (DGAT1) inhibitors based on SMILES descriptors using Monte-Carlo method

P. KumarDepartment of Chemistry, Kurukshetra University, Kurukshetra, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-2635-6465
ORCID Icon,
A. KumarDepartment of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, India
&
J. SindhuDepartment of Chemsitry, COBS&H CCS Haryana Agriculture University, Hisar, India
Pages 525-541 | Received 22 Mar 2019, Accepted 06 Jun 2019, Published online: 23 Jul 2019

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Garima, S. Sharma, J. Sindhu & P. Kumar. (2023) QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study. SAR and QSAR in Environmental Research 34:2, pages 91-116.
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Meenakshi Duhan, Jayant Sindhu, Parvin Kumar, Meena Devi, Rahul Singh, Ramesh Kumar, Sohan Lal, Ashwani Kumar, Sudhir Kumar & Khalid Hussain. (2022) Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation. Journal of Biomolecular Structure and Dynamics 40:11, pages 4933-4953.
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Shahin Ahmadi, Zohreh Moradi, Ashwani Kumar & Ali Almasirad. (2022) SMILES-based QSAR and molecular docking study of xanthone derivatives as α-glucosidase inhibitors. Journal of Receptors and Signal Transduction 42:4, pages 361-372.
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A.P. Toropova, A.A. Toropov, E.L. Viganò, E. Colombo, A. Roncaglioni & E. Benfenati. (2022) Carcinogenicity prediction using the index of ideality of correlation. SAR and QSAR in Environmental Research 33:6, pages 419-428.
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Shahin Ahmadi, Shahram Lotfi & Parvin Kumar. (2022) Quantitative structure–toxicity relationship models for predication of toxicity of ionic liquids toward leukemia rat cell line IPC-81 based on index of ideality of correlation. Toxicology Mechanisms and Methods 32:4, pages 302-312.
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A. Kumar & P. Kumar. (2021) Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation. SAR and QSAR in Environmental Research 32:10, pages 817-834.
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Ashwani Kumar, Jayant Sindhu & Parvin Kumar. (2021) In-silico identification of fingerprint of pyrazolyl sulfonamide responsible for inhibition of N-myristoyltransferase using Monte Carlo method with index of ideality of correlation. Journal of Biomolecular Structure and Dynamics 39:14, pages 5014-5025.
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T. Ghiasi, S. Ahmadi, E. Ahmadi, M.R. Talei Bavil Olyai & Z. Khodadadi. (2021) The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors. SAR and QSAR in Environmental Research 32:6, pages 495-520.
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A.A. Toropov, A.P. Toropova, A. Lombardo, A. Roncaglioni, G.J. Lavado & E. Benfenati. (2021) The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds. SAR and QSAR in Environmental Research 32:6, pages 463-471.
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S. Ahmadi, S. Lotfi & P. Kumar. (2020) A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants. SAR and QSAR in Environmental Research 31:12, pages 935-950.
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A.A. Toropov, A.P. Toropova, G. Selvestrel, D. Baderna & E. Benfenati. (2020) Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach. SAR and QSAR in Environmental Research 31:12, pages 1-12.
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Alla P. Toropova & Andrey A. Toropov. (2020) Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index. Fullerenes, Nanotubes and Carbon Nanostructures 28:11, pages 900-906.
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M. Javidfar & S. Ahmadi. (2020) QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation. SAR and QSAR in Environmental Research 31:10, pages 717-739.
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P. Kumar & A. Kumar. (2020) In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method with index of ideality correlation. SAR and QSAR in Environmental Research 31:9, pages 697-715.
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Articles from other publishers (22)

Biljana Živadinović, Jelena Stamenović, Jelena Živadinović, Lazar Živadinović, Aleksandar Živadinović, Miloš Stojanović, Milan Lazarević, Dušan Sokolović & Aleksandar M. Veselinović. (2023) Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity. Structural Chemistry 34:6, pages 2225-2235.
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Irfanul Arifa, Annisa Aditsania & Isman Kurniawan. 2023. Data Science and Emerging Technologies. Data Science and Emerging Technologies 282 292 .
Shahin Ahmadi & Neda Azimi. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES 191 210 .
Parvin Kumar & Ashwani Kumar. 2023. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. QSPR/QSAR Analysis Using SMILES and Quasi-SMILES 421 462 .
Biljana Živadinović, Jelena Stamenović, Jelena Živadinović, Lazar Živadinović, Mihajlo Sokolović, Snežana S. Filipović, Dušan Sokolović & Aleksandar M. Veselinović. (2022) QSAR modelling, molecular docking studies and ADMET predictions of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK. Journal of Molecular Structure 1265, pages 133504.
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Parvin Kumar, Ashwani Kumar, Sohan Lal, Devender Singh, Shahram Lotfi & Shahin Ahmadi. (2022) CORAL: Quantitative Structure Retention Relationship (QSRR) of flavors and fragrances compounds studied on the stationary phase methyl silicone OV-101 column in gas chromatography using correlation intensity index and consensus modelling. Journal of Molecular Structure 1265, pages 133437.
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Vladimir Đorđević, Milan Petković, Jelena Živković, Goran M. Nikolić & Aleksandar M. Veselinović. (2022) Development of Novel Therapeutics for Schizophrenia Treatment Based on a Selective Positive Allosteric Modulation of α1-Containing GABAARs—In Silico Approach. Current Issues in Molecular Biology 44:8, pages 3398-3412.
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Parvin Kumar, Ashwani Kumar & Devender Singh. (2022) CORAL: Development of a hybrid descriptor based QSTR model to predict the toxicity of dioxins and dioxin-like compounds with correlation intensity index and consensus modelling. Environmental Toxicology and Pharmacology 93, pages 103893.
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Vanja P. Ničkčović, Gordana R. Nikolić, Biserka M. Nedeljković, Nebojša Mitić, Snežana Filipović Danić, Jadranka Mitić, Zoran Marčetić, Dušan Sokolović & Aleksandar M. Veselinović. (2022) In silico approach for the development of novel antiviral compounds based on SARS-COV-2 protease inhibition. Chemical Papers 76:7, pages 4393-4404.
Crossref
Ashwani Kumar, Parvin Kumar & Devender Singh. (2022) QSRR modelling for the investigation of gas chromatography retention indices of flavour and fragrance compounds on Carbowax 20 ​M glass capillary column with the index of ideality of correlation and the consensus modelling. Chemometrics and Intelligent Laboratory Systems 224, pages 104552.
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Vladimir Đorđević, Srđan Pešić, Jelena Živković, Goran M. Nikolić & Aleksandar M. Veselinović. (2022) Development of novel antipsychotic agents by inhibiting dopamine transporter – in silico approach . New Journal of Chemistry 46:6, pages 2687-2696.
Crossref
Parvin Kumar & Ashwani Kumar. (2021) Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single-stranded DNA aptamers using Monte Carlo optimization. Journal of Molecular Structure 1246, pages 131205.
Crossref
Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati. (2021) Semi-correlations as a tool to model for skin sensitization. Food and Chemical Toxicology 157, pages 112580.
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Shahram Lotfi, Shahin Ahmadi & Parvin Kumar. (2021) The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors. RSC Advances 11:54, pages 33849-33857.
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Shahram Lotfi, Shahin Ahmadi & Parvin Kumar. (2021) A hybrid descriptor based QSPR model to predict the thermal decomposition temperature of imidazolium ionic liquids using Monte Carlo approach. Journal of Molecular Liquids 338, pages 116465.
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Patnala Ganga Raju Achary, Alla P. Toropova & Andrey A. Toropov. (2020) Prediction of the self‐accelerating decomposition temperature of organic peroxides. Process Safety Progress 40:2.
Crossref
Ashwani Kumar & Parvin Kumar. (2020) Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking. Structural Chemistry 32:1, pages 149-165.
Crossref
Ashwani Kumar & Parvin Kumar. (2020) Quantitative structure toxicity analysis of ionic liquids toward acetylcholinesterase enzyme using novel QSTR models with index of ideality of correlation and correlation contradiction index. Journal of Molecular Liquids 318, pages 114055.
Crossref
Andrey A. Toropov & Alla P. Toropova. (2020) Correlation intensity index: Building up models for mutagenicity of silver nanoparticles. Science of The Total Environment 737, pages 139720.
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Maja Zivkovic, Marko Zlatanovic, Nevena Zlatanovic, Mladjan Golubović & Aleksandar M. Veselinović. (2020) The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development. Mini-Reviews in Medicinal Chemistry 20:14, pages 1389-1402.
Crossref
Parvin Kumar & Ashwani Kumar. (2020) CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation contradiction index. Chemometrics and Intelligent Laboratory Systems 200, pages 103982.
Crossref
Andrey A. Toropov & Alla P. Toropova. (2020) QSPR/QSAR: State-of-Art, Weirdness, the Future. Molecules 25:6, pages 1292.
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