Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 6 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 6 (2019)

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Research Article

Article
Targeting human telomeric DNA quadruplex with novel berberrubine derivatives: insights from spectroscopic and docking studies
Urmila Saha, Asma Yasmeen Khan, Sutanwi Bhuiya, Suman Das, Gaetano Fiorillo, Paolo Lombardi & Gopinatha Suresh Kumar
Pages: 1375-1389
Published online: 23 Apr 2018
AbstractforTargeting human telomeric DNA quadruplex with novel berberrubine derivatives: insights from spectroscopic and docking studies | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
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Letter to the Editor

Letter
Biophysical insights into the interaction of clofazimine with human alpha 1-acid glycoprotein: a multitechnique approach
Mohammad Rehan Ajmal, Fahad Almutairi, Nida Zaidi, Parvez Alam, Mohammad Khursheed Siddiqi, Mohsin Vahid Khan, Masihuz Zaman, Mohd Ishtikhar & Rizwan Hasan Khan
Pages: 1390-1401
Published online: 25 Apr 2018
AbstractforBiophysical insights into the interaction of clofazimine with human alpha 1-acid glycoprotein: a multitechnique approach | Full Text | References | PDF (2.3 MB) | EPUB
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Research Article

Article
Study on the binding characteristics of hydroxylated polybrominated diphenyl ethers and thyroid transporters using the multispectral technique and computational simulation
Yuchen Wei, Zhongsheng Yi, Jie Xu, Wu Yang, Lulu Yang & Hongyan Liu
Pages: 1402-1413
Published online: 24 Apr 2018
AbstractforStudy on the binding characteristics of hydroxylated polybrominated diphenyl ethers and thyroid transporters using the multispectral technique and computational simulation | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 281 Views
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Article
Interaction of flavonols with human serum albumin: a biophysical study showing structure–activity relationship and enhancement when coated on silver nanoparticles
Pratyusa Das, Sunil Kumar Chaudhari, Asmita Das, Somashree Kundu & Chabita Saha
Pages: 1414-1426
Published online: 24 Apr 2018
AbstractforInteraction of flavonols with human serum albumin: a biophysical study showing structure–activity relationship and enhancement when coated on silver nanoparticles | Full Text | References | PDF (3.8 MB) | EPUB
  • 397 Views
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Article
Comparative study of the interactions between bisphenol-A and its endocrine disrupting analogues with bovine serum albumin using multi-spectroscopic and molecular docking studies
Shoeb Ikhlas, Afia Usman & Masood Ahmad
Pages: 1427-1437
Published online: 24 Apr 2018
AbstractforComparative study of the interactions between bisphenol-A and its endocrine disrupting analogues with bovine serum albumin using multi-spectroscopic and molecular docking studies | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 345 Views
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Article
Synthesis, characterization, and binding assessment with human serum albumin of three bipyridine lanthanide(III) complexes
Zahra Aramesh-Boroujeni, Abdol-Khalegh Bordbar, Mozhgan Khorasani-Motlagh, Elham Sattarinezhad, Najme Fani & Meissam Noroozifar
Pages: 1438-1450
Published online: 18 May 2018
AbstractforSynthesis, characterization, and binding assessment with human serum albumin of three bipyridine lanthanide(III) complexes | Full Text | References | PDF (3.5 MB) | EPUB
  • 333 Views
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Article
Capecitabine as a minor groove binder of DNA: molecular docking, molecular dynamics, and multi-spectroscopic studies
Shuangshuang Zhang, Hongqin Yang, Ludan Zhao, Ruixue Gan, Peixiao Tang, Qiaomei Sun, Xinnuo Xiong & Hui Li
Pages: 1451-1463
Published online: 16 Apr 2018
AbstractforCapecitabine as a minor groove binder of DNA: molecular docking, molecular dynamics, and multi-spectroscopic studies | Full Text | References | PDF (2.5 MB) | EPUB
  • 381 Views
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Article
Micronomicin/tobramycin binding with DNA: fluorescence studies using of ethidium bromide as a probe and molecular docking analysis
Shuyun Bi, Huifeng Zhou, Jun Wu & Xiaoyue Sun
Pages: 1464-1476
Published online: 24 Apr 2018
AbstractforMicronomicin/tobramycin binding with DNA: fluorescence studies using of ethidium bromide as a probe and molecular docking analysis | Full Text | References | PDF (1 MB) | EPUB
  • 268 Views
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Article
Structural, molecular motions, and free-energy landscape of Leishmania sterol-14α-demethylase wild type and drug resistant mutant: a comparative molecular dynamics study
Saravanan Vijayakumar & Pradeep Das
Pages: 1477-1493
Published online: 18 Apr 2018
AbstractforStructural, molecular motions, and free-energy landscape of Leishmania sterol-14α-demethylase wild type and drug resistant mutant: a comparative molecular dynamics study | Full Text | References | PDF (11.4 MB) | EPUB | Supplemental
  • 368 Views
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Article
Carbohydrate-based heteronuclear complexes as topoisomerase Iα inhibitor: approach toward anticancer chemotherapeutics
Mohd. Afzal, Hamad A. Al-Lohedan, Mohammad Usman & Sartaj Tabassum
Pages: 1494-1510
Published online: 18 Apr 2018
AbstractforCarbohydrate-based heteronuclear complexes as topoisomerase Iα inhibitor: approach toward anticancer chemotherapeutics | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 268 Views
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Article
Docking, steered molecular dynamics, and QSAR studies as strategies for studying isoflavonoids as 5-, 12-, and 15-lipoxygenase inhibitors
Francisco Cabezas & Carolina Mascayano
Pages: 1511-1519
Published online: 04 May 2018
AbstractforDocking, steered molecular dynamics, and QSAR studies as strategies for studying isoflavonoids as 5-, 12-, and 15-lipoxygenase inhibitors | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 285 Views
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Article
Cadmium-induced conformational changes in type 2 metallothionein of medicinal plant Coptis japonica: insights from molecular dynamics studies of apo, partially and fully metalated forms
Garima Singh, Shubhandra Tripathi, Karuna Shanker & Ashok Sharma
Pages: 1520-1533
Published online: 04 May 2018
AbstractforCadmium-induced conformational changes in type 2 metallothionein of medicinal plant Coptis japonica: insights from molecular dynamics studies of apo, partially and fully metalated forms | Full Text | References | PDF (7.7 MB) | EPUB | Supplemental
  • 428 Views
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Article
Simulation of protein diffusion: a sensitive probe of protein–solvent interactions
Valerio Ferrario & Jürgen Pleiss
Pages: 1534-1544
Published online: 24 Apr 2018
AbstractforSimulation of protein diffusion: a sensitive probe of protein–solvent interactions | Full Text | References | PDF (731.7 KB) | EPUB | Supplemental
  • 492 Views
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Article
Density functional theory based probe of the affinity interaction of saccharide ligands with extra-cellular sialic acid residues
Anjali Patel, Sanjay Tiwari & Prafulla K. Jha
Pages: 1545-1554
Published online: 10 May 2018
AbstractforDensity functional theory based probe of the affinity interaction of saccharide ligands with extra-cellular sialic acid residues | Full Text | References | PDF (1 MB) | EPUB | Supplemental
  • 229 Views
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Article
A crystallographic and theoretical study of an (E)-2-Hydroxyiminoethanone derivative: prediction of cyclooxygenase inhibition selectivity of stilbenoids by MM-PBSA and the role of atomic charge
Seyed Sajad Hosseini Balef, Ann M. Chippindale & Hamid Irannejad
Pages: 1555-1566
Published online: 26 Apr 2018
AbstractforA crystallographic and theoretical study of an (E)-2-Hydroxyiminoethanone derivative: prediction of cyclooxygenase inhibition selectivity of stilbenoids by MM-PBSA and the role of atomic charge | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 199 Views
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Article
A structural comparison of ‘real’ and ‘model’ calmodulin clarified allosteric interactions regulating domain motion
Hiromitsu Shimoyama
Pages: 1567-1581
Published online: 07 May 2018
AbstractforA structural comparison of ‘real’ and ‘model’ calmodulin clarified allosteric interactions regulating domain motion | Full Text | References | PDF (5.1 MB) | EPUB | Supplemental
  • 168 Views
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Article
Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition
Anju C.P.Sunitha Subhramanian, Natalia Sizochenko, Anu R. Melge, Jerzy Leszczynski & C. Gopi Mohan
Pages: 1582-1596
Published online: 07 May 2018
AbstractforMultiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition | Full Text | References | PDF (6.2 MB) | EPUB | Supplemental
  • 312 Views
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Article
Orthosteric and benzodiazepine cavities of the α1β2γ2 GABAA receptor: insights from experimentally validated in silico methods
María Julia Amundarain, Juan Francisco Viso, Fernando Zamarreño, Alejandro Giorgetti & Marcelo Costabel
Pages: 1597-1615
Published online: 04 May 2018
AbstractforOrthosteric and benzodiazepine cavities of the α1β2γ2 GABAA receptor: insights from experimentally validated in silico methods | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 335 Views
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Article
Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13
Jorddy N. Cruz, José F. S. Costa, André S. Khayat, Kamil Kuca, Carlos A. L. Barros & A. M. J. C. Neto
Pages: 1616-1627
Published online: 04 May 2018
AbstractforMolecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13 | Full Text | References | PDF (2.8 MB) | EPUB
  • 754 Views
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Article
Computational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide
Juan Du, Miaoxue Qiu, Lizhong Guo & Xiaojun Yao
Pages: 1628-1640
Published online: 02 May 2018
AbstractforComputational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 211 Views
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Letter to the Editor

Letter
Discovery of novel estrogen-related receptor α inverse agonists by virtual screening and biological evaluation
Hui Zhao, Chao Lin, Kaiwen Hu, Xiaoan Wen & Haoliang Yuan
Pages: 1641-1648
Published online: 26 Apr 2018
First Page PreviewforDiscovery of novel estrogen-related receptor α inverse agonists by virtual screening and biological evaluation | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
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