The design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation

Augustine S. Samorlu; Kemal Yelekçi; Abdullahi Ibrahim Uba

doi:10.1080/07391102.2018.1557559

The design of potent HIV-1 integrase inhibitors by a combined approach of structure-based virtual screening and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1557559 ◽

2019 ◽

Vol 37 (17) ◽

pp. 4644-4650 ◽

Cited By ~ 2

Author(s):

Augustine S. Samorlu ◽

Kemal Yelekçi ◽

Abdullahi Ibrahim Uba

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Dynamics Simulation ◽

Combined Approach ◽

Integrase Inhibitors ◽

Hiv 1

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Anti-HIV-1 Activity Prediction of Novel Gp41 Inhibitors Using Structure-Based Virtual Screening and Molecular Dynamics Simulation

Molecular Informatics ◽

10.1002/minf.201600060 ◽

2016 ◽

Vol 36 (3) ◽

pp. 1600060 ◽

Cited By ~ 7

Author(s):

Saghi Sepehri ◽

Lotfollah Saghaie ◽

Afshin Fassihi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Dynamics Simulation ◽

Activity Prediction ◽

Anti Hiv ◽

Hiv 1

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Investigation about the Inhibition of HIV-1 Gp41 Fusion via Andrographis Paniculata: Virtual Screening, Molecular Dynamics Simulation and Free Energy Calculation

American Journal of Biomedical Sciences ◽

10.5099/aj200300191 ◽

2020 ◽

pp. 191-205

Author(s):

Ancy Iruthayaraj ◽

Poomani Kumaradhas

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Andrographis Paniculata ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Hiv 1

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Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1384402 ◽

2017 ◽

Vol 36 (12) ◽

pp. 3231-3245 ◽

Cited By ~ 18

Author(s):

Abdullahi Ibrahim Uba ◽

Kemal Yelekçi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Cancer Therapy ◽

Virtual Screening ◽

Histone Deacetylase ◽

Histone Deacetylase Inhibitors ◽

Dynamics Simulation ◽

Combined Approach

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Generation of new leads as HIV-1 integrase inhibitors: 3D QSAR, docking and molecular dynamics simulation

Medicinal Chemistry Research ◽

10.1007/s00044-016-1772-y ◽

2017 ◽

Vol 26 (3) ◽

pp. 532-550 ◽

Cited By ~ 5

Author(s):

Vivek K. Vyas ◽

Shreya Shah ◽

Manjunath Ghate

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

3D Qsar ◽

Dynamics Simulation ◽

Integrase Inhibitors ◽

Hiv 1

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Molecular Docking and Molecular Dynamics Simulation Based Approach to Explore the Dual Inhibitor Against HIV-1 Reverse Transcriptase and Integrase

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207320666170615104703 ◽

2017 ◽

Vol 20 (8) ◽

Cited By ~ 11

Author(s):

Subhash Chander ◽

Rajan Kumar Pandey ◽

Ashok Penta ◽

Bhanwar Singh Choudhary ◽

Manish Sharma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Dual Inhibitor ◽

Simulation Based ◽

Hiv 1

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Identification of novel insect β-N-acetylhexosaminidase OfHex1 inhibitors based on virtual screening, biological evaluation, and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1743758 ◽

2020 ◽

pp. 1-9

Author(s):

Lili Dong ◽

Shengqiang Shen ◽

Yefei Xu ◽

Leng Wang ◽

Qing Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Biological Evaluation ◽

Dynamics Simulation

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Three-dimensional structure of HIV-1 VIF constructed by comparative modeling and the function characterization analyzed by molecular dynamics simulation

Organic & Biomolecular Chemistry ◽

10.1039/b612050d ◽

2007 ◽

Vol 5 (4) ◽

pp. 617 ◽

Cited By ~ 21

Author(s):

Wei Lv ◽

Zhenming Liu ◽

Hongwei Jin ◽

Xianghui Yu ◽

Liangren Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Three Dimensional ◽

Comparative Modeling ◽

Dynamics Simulation ◽

Dimensional Structure ◽

Three Dimensional Structure ◽

Function Characterization ◽

Hiv 1

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Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Methods in Molecular Biology - Computational Methods for Drug Repurposing ◽

10.1007/978-1-4939-8955-3_2 ◽

2018 ◽

pp. 23-43 ◽

Cited By ~ 4

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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Virtual screening, docking and molecular dynamics simulation of selected phytochemical compounds bound to receptor tyrosine kinases: A correlative anti angiogenic study

Bioinformation ◽

10.6026/97320630015613 ◽

2019 ◽

Vol 15 (9) ◽

pp. 613-620

Author(s):

Garima Saxena ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Tyrosine Kinases ◽

Receptor Tyrosine Kinases ◽

Dynamics Simulation ◽

Phytochemical Compounds

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Molecular dynamics simulation of HIV-1 protease in a crystalline environment and in solution. [Erratum to document cited in CA118(21):208404x]

Biochemistry ◽

10.1021/bi00063a035 ◽

1993 ◽

Vol 32 (12) ◽

pp. 3196-3196 ◽

Cited By ~ 2

Author(s):

D. M. York ◽

T. A. Darden ◽

L. G. Pedersen ◽

M. W. Anderson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Crystalline Environment ◽

Hiv 1

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