Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 15 (2019)

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Journal of Biomolecular Structure and Dynamics, Volume 37, Issue 15 (2019)

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Research Article

Article
An overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis
P. Deepa, D. Thirumeignanam & P. Kolandaivel
Pages: 3859-3876
Published online: 05 Dec 2018
AbstractforAn overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis | Full Text | References | PDF (15.5 MB) | EPUB
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Article
The influence of CpG (5′-d(CpG)-3′ dinucleotides) methylation on ultrasonic DNA fragmentation
Ravil R. Garafutdinov, Aizilya A. Galimova & Assol R. Sakhabutdinova
Pages: 3877-3886
Published online: 25 Nov 2018
AbstractforThe influence of CpG (5′-d(CpG)-3′ dinucleotides) methylation on ultrasonic DNA fragmentation | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 177 Views
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Article
Tris-chelated complexes of nickel(II) with bipyridine derivatives: DNA binding and cleavage, BSA binding, molecular docking, and cytotoxicity
Marzieh Anjomshoa, Masoud Torkzadeh-Mahani, Mehdi Sahihi, Corrado Rizzoli, Mehdi Ansari, Jan Janczak, Sheila Sherafat Esfahani, Farangis Ataei, Monireh Dehkhodaei & Bagher Amirheidari
Pages: 3887-3904
Published online: 05 Feb 2019
AbstractforTris-chelated complexes of nickel(II) with bipyridine derivatives: DNA binding and cleavage, BSA binding, molecular docking, and cytotoxicity | Full Text | References | PDF (16.7 MB) | EPUB | Supplemental
  • 309 Views
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Article
Evaluation of (ɳ6-p-cymene) ruthenium diclofenac complex as anticancer chemotherapeutic agent: interaction with biomolecules, cytotoxicity assays
Rais Ahmad Khan, Hamad A. Al-Lohedan, Mohammad Abul Farah, Mohd Sajid Ali, Ali Alsalme, Khalid Mashay Al-Anazi & Sartaj Tabassum
Pages: 3905-3913
Published online: 24 Dec 2018
AbstractforEvaluation of (ɳ6-p-cymene) ruthenium diclofenac complex as anticancer chemotherapeutic agent: interaction with biomolecules, cytotoxicity assays | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 365 Views
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Letter to the Editor

Letter
Exploration of binding studies of β-oxalyldiamino propionic acid (β-ODAP), a non-protein amino acid with human serum albumin-biophysical and computational approach
Veerababu Nagati, Monika Kallubai, Dinesh Kumar Chinthapalli & Rajagopal Subramanyam
Pages: 3914-3922
Published online: 18 Nov 2018
AbstractforExploration of binding studies of β-oxalyldiamino propionic acid (β-ODAP), a non-protein amino acid with human serum albumin-biophysical and computational approach | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 126 Views
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Research Article

Article
3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes
Maximilien Lopes-Rodrigues, David Zanuy, Carlos Alemán, Catherine Michaux & Eric A. Perpète
Pages: 3923-3935
Published online: 28 Dec 2018
Abstractfor3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
  • 179 Views
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Article
Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis
Ramu Manjula, Sruthi Unni, Gareth S. A. Wright, Srinivas Bharath M. M.Balasundaram Padmanabhan
Pages: 3936-3946
Published online: 05 Dec 2018
AbstractforRational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis | Full Text | References | PDF (2.3 MB) | EPUB
  • 392 Views
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Article
Developing Hispolon-based novel anticancer therapeutics against human (NF-κβ) using in silico approach of modelling, docking and protein dynamics
Manish Paul, Mrunmaya Kumar Panda & Hrudayanath Thatoi
Pages: 3947-3967
Published online: 05 Dec 2018
AbstractforDeveloping Hispolon-based novel anticancer therapeutics against human (NF-κβ) using in silico approach of modelling, docking and protein dynamics | Full Text | References | PDF (6.8 MB) | EPUB
  • 218 Views
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Article
Crystal structure of a dimerization domain of human Caprin-2: similar overall dimeric fold but different molecular surface properties to that of human Caprin-1
Yuhong Wu, Jiang Zhu, Xiaolan Huang, Xia Zhou & Zhihua Du
Pages: 3968-3975
Published online: 11 Jan 2019
AbstractforCrystal structure of a dimerization domain of human Caprin-2: similar overall dimeric fold but different molecular surface properties to that of human Caprin-1 | Full Text | References | PDF (2.1 MB) | EPUB
  • 211 Views
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Article
Novel insights into the dynamics behavior of glucagon-like peptide-1 receptor with its small molecule agonists
Khyati Girdhar, Budheswar Dehury, Mahender Kumar Singh, Vineeth P. Daniel, Abhinav Choubey, Surbhi Dogra, Sunil Kumar & Prosenjit Mondal
Pages: 3976-3986
Published online: 17 Nov 2018
AbstractforNovel insights into the dynamics behavior of glucagon-like peptide-1 receptor with its small molecule agonists | Full Text | References | PDF (2.1 MB) | EPUB
  • 650 Views
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Article
Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations
Bharat Manna & Amit Ghosh
Pages: 3987-4005
Published online: 19 Jan 2019
AbstractforDissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 1115 Views
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Article
Investigation of activation mechanism and conformational stability of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxybenzamide and N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide in the: active site of p300 histone acetyl transferase enzyme by molecular dynamics and binding free energy studies
Magudeeswaran Sivanandam, Saravanan Manjula & Poomani Kumaradhas
Pages: 4006-4018
Published online: 13 Jan 2019
AbstractforInvestigation of activation mechanism and conformational stability of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxybenzamide and N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide in the: active site of p300 histone acetyl transferase enzyme by molecular dynamics and binding free energy studies | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 233 Views
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Article
An insight into the binding of 6-hydroxyflavone with hen egg white lysozyme: a combined approach of multi-spectroscopic and computational studies
Sourav Das, Santanu Santra, Mostofa Ataur Rohman, Mahuah Ray, Madhurima Jana & Atanu Singha Roy
Pages: 4019-4034
Published online: 10 Dec 2018
AbstractforAn insight into the binding of 6-hydroxyflavone with hen egg white lysozyme: a combined approach of multi-spectroscopic and computational studies | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 192 Views
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Article
Structural-dynamic insights into the H. pylori cytotoxin-associated gene A (CagA) and its abrogation to interact with the tumor suppressor protein ASPP2 using decoy peptides
Muhammad Junaid, Masaud Shah, Abbas Khan, Cheng-Dong Li, Muhammad Tahir Khan, Aman Chandra Kaushik, Arif Ali, Aamir Mehmood, Asma Sindhoo Nangraj, Sangdun Choi & Dong-Qing Wei
Pages: 4035-4050
Published online: 05 Dec 2018
AbstractforStructural-dynamic insights into the H. pylori cytotoxin-associated gene A (CagA) and its abrogation to interact with the tumor suppressor protein ASPP2 using decoy peptides | Full Text | References | PDF (4 MB) | EPUB | Supplemental
  • 352 Views
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Article
The systematic modeling studies and free energy calculations of the phenazine compounds as anti-tuberculosis agents
Yueqi Wang, Abbas Khan, Aman Chandra Kaushik, Muhammad Junaid, Xuehong Zhang & Dong-Qing Wei
Pages: 4051-4069
Published online: 18 Nov 2018
AbstractforThe systematic modeling studies and free energy calculations of the phenazine compounds as anti-tuberculosis agents | Full Text | References | PDF (3.9 MB) | EPUB
  • 265 Views
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Article
Dissection of binding of trypsin to its natural inhibitor Gensenoside-Rg1 using spectroscopic methods and molecular modeling
Jialiang Lin, Yang Xu, Yuhan Wang, Songyang Huang, Junwei Li, Manjunath D. Meti, Xu Xu, Zhangli Hu, Johnson Liu, Zhendan He & Hong Xu
Pages: 4070-4079
Published online: 18 Nov 2018
AbstractforDissection of binding of trypsin to its natural inhibitor Gensenoside-Rg1 using spectroscopic methods and molecular modeling | Full Text | References | PDF (1.5 MB) | EPUB
  • 258 Views
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Article
Double-sides sticking mechanism of vinblastine interacting with α,β-tubulin to get activity against cancer cells
Xiaowen Zhou, Zeren Xu, Aijing Li, Zhengqiong Zhang & Sichuan Xu
Pages: 4080-4091
Published online: 18 Nov 2018
AbstractforDouble-sides sticking mechanism of vinblastine interacting with α,β-tubulin to get activity against cancer cells | Full Text | References | PDF (2.1 MB) | EPUB
  • 377 Views
  • 15 CrossRef citations
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Article
Screening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach
Yuan Yuan, Zongyue Hu, Minyue Bao, Rong Sun, Xin Long, Li Long, Jianzong Li, Chuanfang Wu & Jinku Bao
Pages: 4092-4103
Published online: 05 Dec 2018
AbstractforScreening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach | Full Text | References | PDF (2 MB) | EPUB
  • 359 Views
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Article
Pharmacoinformatics-based identification of chemically active molecules against Ebola virus
Md Ataul Islam & Tahir S. Pillay
Pages: 4104-4119
Published online: 24 Dec 2018
AbstractforPharmacoinformatics-based identification of chemically active molecules against Ebola virus | Full Text | References | PDF (2.8 MB) | EPUB
  • 250 Views
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Article
In-vitro assessment of the binding mechanism of oxyfluorfen (herbicide) with garlic phytocystatin: multi-spectroscopic and isothermal titration calorimetric study
Mohd Faizan Siddiqui & Bilqees Bano
Pages: 4120-4131
Published online: 06 Feb 2019
AbstractforIn-vitro assessment of the binding mechanism of oxyfluorfen (herbicide) with garlic phytocystatin: multi-spectroscopic and isothermal titration calorimetric study | Full Text | References | PDF (1.7 MB) | EPUB
  • 164 Views
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