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SAR and QSAR in Environmental Research Volume 28, 2017 - Issue 12
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Articles

Hydroxyethylamine derivatives as HIV-1 protease inhibitors: a predictive QSAR modelling study based on Monte Carlo optimization

S. BhargavaLaboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), Madhya Pradesh, India
,
N. AdhikariNatural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, West Bengal, IndiaORCID Iconhttp://orcid.org/0000-0001-5523-7716
ORCID Icon,
S. A. AminNatural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, West Bengal, IndiaORCID Iconhttp://orcid.org/0000-0003-4799-7322
ORCID Icon,
K. DasDepartment of Chemistry, Dr. Harisingh Gour University (A Central University), Madhya Pradesh, India
,
S. GayenLaboratory of Drug Design and Discovery, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), Madhya Pradesh, IndiaCorrespondence[email protected]
&
T. JhaNatural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, West Bengal, IndiaCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-9996-738X
ORCID Icon
Pages 973-990 | Received 18 Aug 2017, Accepted 29 Sep 2017, Published online: 26 Oct 2017

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Andrey A. Toropov, Alla P. Toropova, P. Ganga Raju Achary, Maria Raškova & Ivan Raška. (2022) The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models. Toxicology Mechanisms and Methods 32:7, pages 549-557.
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Andrey A. Toropov, Alla P. Toropova, Aleksandar M. Veselinović, Danuta Leszczynska & Jerzy Leszczynski. (2022) SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model. Journal of Biomolecular Structure and Dynamics 40:2, pages 780-786.
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A.A. Toropov, A.P. Toropova & E. Benfenati. (2021) The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method. SAR and QSAR in Environmental Research 32:9, pages 689-698.
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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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Dipayan Mondal, Kalyan Ghosh, Anurag T. K. Baidya, Anindita Mondal Gantait & Shovanlal Gayen. (2020) Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics. Toxicology Mechanisms and Methods 30:4, pages 257-265.
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Sanskar Jain, Bhagwati Bhardwaj, Sk. Abdul Amin, Nilanjan Adhikari, Tarun Jha & Shovanlal Gayen. (2020) Exploration of good and bad structural fingerprints for inhibition of indoleamine-2,3-dioxygenase enzyme in cancer immunotherapy using Monte Carlo optimization and Bayesian classification QSAR modeling. Journal of Biomolecular Structure and Dynamics 38:6, pages 1683-1696.
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Sanskar Jain, Sk. Abdul Amin, Nilanjan Adhikari, Tarun Jha & Shovanlal Gayen. (2020) Good and bad molecular fingerprints for human rhinovirus 3C protease inhibition: identification, validation, and application in designing of new inhibitors through Monte Carlo-based QSAR study. Journal of Biomolecular Structure and Dynamics 38:1, pages 66-77.
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Vanja P. Ničković, Zorica N. Vujnović-Živković, Rada Trajković, Dane Krtinić, Lidija Ristić, Milan Radović, Zorica Ćirić, Dušan Sokolović & Aleksandar M. Veselinović. (2019) In silico studies and the design of novel agents for the treatment of systemic tuberculosis. Journal of Biomolecular Structure and Dynamics 37:12, pages 3198-3205.
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B. Bhardwaj, A.T.K. Baidya, S.A. Amin, N. Adhikari, T. Jha & S. Gayen. (2019) Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer. SAR and QSAR in Environmental Research 30:7, pages 457-475.
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A.A. Toropov, A.P. Toropova, G. Selvestrel & E. Benfenati. (2019) Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization. SAR and QSAR in Environmental Research 30:6, pages 447-455.
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Sonam Bhargava, Tarun Patel, Ruchi Gaikwad, Umesh Kumar Patil & Shovanlal Gayen. (2019) Identification of structural requirements and prediction of inhibitory activity of natural flavonoids against Zika virus through molecular docking and Monte Carlo based QSAR Simulation. Natural Product Research 33:6, pages 851-857.
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S. A. Amin, N. Adhikari, S. Bhargava, T. Jha & S. Gayen. (2018) Structural exploration of hydroxyethylamines as HIV-1 protease inhibitors: new features identified. SAR and QSAR in Environmental Research 29:5, pages 385-408.
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Articles from other publishers (11)

Fozia Bashir Farooq, Saima Parveen, Nadeem Ul Hassan Awan & Rakotondrajao Fanja. (2023) Topological Descriptors and QSPR Modelling of HIV/AIDS Disease Treatment Drugs. Discrete Dynamics in Nature and Society 2023, pages 1-13.
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Alla P. Toropova & Andrey A. Toropov. (2021) Can the Monte Carlo method predict the toxicity of binary mixtures?. Environmental Science and Pollution Research 28:29, pages 39493-39500.
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Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev K. Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam & Brijesh Rathi. (2020) Discovery of New Hydroxyethylamine Analogs against 3CL pro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies . Journal of Chemical Information and Modeling 60:12, pages 5754-5770.
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Andrey A. Toropov, Alla P. Toropova, Edoardo Carnesecchi, Emilio Benfenati & Jean Lou Dorne. (2020) The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity. Structural Chemistry 31:4, pages 1441-1448.
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Rita Melo, Agostinho Lemos, António J. Preto, Beatriz Bueschbell, Pedro Matos-Filipe, Carlos Barreto, José G. Almeida, Rúben D.M. Silva, João D.G. Correia & Irina S. Moreira. (2020) An Overview of Antiretroviral Agents for Treating HIV Infection in Paediatric Population. Current Medicinal Chemistry 27:5, pages 760-794.
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Andrey A. Toropov & Alla P. Toropova. (2020) QSPR/QSAR: State-of-Art, Weirdness, the Future. Molecules 25:6, pages 1292.
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Jurica Novak, Maria A Grishina, Vladimir A Potemkin & Johann Gasteiger. (2020) Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease. Future Medicinal Chemistry 12:4, pages 299-309.
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Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati. (2020) QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity. International Journal of Quantitative Structure-Property Relationships 5:1, pages 22-43.
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Alla P. Toropova & Andrey A. Toropov. (2019) Application of the Monte Carlo Method for the Prediction of Behavior of Peptides. Current Protein & Peptide Science 20:12, pages 1151-1157.
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Andrey A. Toropov & Alla P. Toropova. (2019) QSAR as a random event: criteria of predictive potential for a chance model. Structural Chemistry 30:5, pages 1677-1683.
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Ruchi Gaikwad, Soumajit Ghorai, Sk. Abdul Amin, Nilanjan Adhikari, Tarun Patel, Kalpataru Das, Tarun Jha & Shovanlal Gayen. (2018) Monte Carlo based modelling approach for designing and predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cell line MCF7. Toxicology in Vitro 52, pages 23-32.
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