Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 1 (2023)

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Journal of Biomolecular Structure and Dynamics, Volume 41, Issue 1 (2023)

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Research Articles

Article
Immuno-informatics guided designing of a multi-epitope vaccine against Dengue and Zika
Aditi Bhardwaj, Ritika Sharma & Abhinav Grover
Pages: 1-15
Published online: 19 Nov 2021
AbstractforImmuno-informatics guided designing of a multi-epitope vaccine against Dengue and Zika | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 550 Views
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Article
Docking and molecular dynamics simulation for therapeutic repurposing in small cell lung cancer (SCLC) patients infected with COVID-19
M. Shivapriya Pingali, Anirudh Singh, Vishal Singh, Amaresh Kumar Sahoo, Pritish Kumar Varadwaj & Sintu Kumar Samanta
Pages: 16-25
Published online: 18 Nov 2021
AbstractforDocking and molecular dynamics simulation for therapeutic repurposing in small cell lung cancer (SCLC) patients infected with COVID-19 | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 287 Views
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Article
In silico screening and epitope mapping of leptospiral outer membrane protein—Lsa46
Junaida M. Ibrahim, Shanitha A.Achuthsankar S. Nair, Oommen V. Oommen & Perumana R. Sudhakaran
Pages: 26-44
Published online: 25 Nov 2021
AbstractforIn silico screening and epitope mapping of leptospiral outer membrane protein—Lsa46 | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 315 Views
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Article
Identification of megacerotonic acid and a quinazoline derivative from Universal Natural Product Database as potential inhibitors of Trypanosoma brucei brucei alternative oxidase: molecular docking, molecular dynamic simulation and MM/PBSA analysis
Rahma Muhammad Adamu, Bashiru Ibrahim, Mohammed Auwal Ibrahim & Emmanuel Oluwadare Balogun
Pages: 45-54
Published online: 23 Nov 2021
AbstractforIdentification of megacerotonic acid and a quinazoline derivative from Universal Natural Product Database as potential inhibitors of Trypanosoma brucei brucei alternative oxidase: molecular docking, molecular dynamic simulation and MM/PBSA analysis | Full Text | References | PDF (1.7 MB) | EPUB
  • 844 Views
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Open Access
Article
Molecular docking and dynamic simulation approach to decipher steroidal sapogenins (genus Trillium) derived agonists for glucocorticoid receptor
Patil Shivprasad Suresh, Krishan Gopal Thakur & Upendra Sharma
Pages: 55-66
Published online: 26 Nov 2021
AbstractforMolecular docking and dynamic simulation approach to decipher steroidal sapogenins (genus Trillium) derived agonists for glucocorticoid receptor | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 367 Views
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Article
Studies on the synergistic action of methylglyoxal and peroxynitrite on structure and function of human serum albumin
Akhlas Tarannum, Zarina Arif, Mohd Mustafa, Faizan Abul Qais, Safia Habib, Moin Uddin & Khursheed Alam
Pages: 67-80
Published online: 28 Nov 2021
AbstractforStudies on the synergistic action of methylglyoxal and peroxynitrite on structure and function of human serum albumin | Full Text | References | PDF (3.8 MB) | EPUB
  • 132 Views
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Article
Affinity enhancement of CR3022 binding to RBD; in silico site directed mutagenesis using molecular dynamics simulation approaches
Hanifeh Shariatifar & Alireza Farasat
Pages: 81-90
Published online: 19 Nov 2021
AbstractforAffinity enhancement of CR3022 binding to RBD; in silico site directed mutagenesis using molecular dynamics simulation approaches | Full Text | References | PDF (2.8 MB) | EPUB
  • 273 Views
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Article
Computational design of new tacrine analogs: an in silico prediction of their cholinesterase inhibitory, antioxidant, and hepatotoxic activities
Selsabil Djafarou, Imene Amine Khodja & Houssem Boulebd
Pages: 91-105
Published online: 26 Nov 2021
AbstractforComputational design of new tacrine analogs: an in silico prediction of their cholinesterase inhibitory, antioxidant, and hepatotoxic activities | Full Text | References | PDF (4.8 MB) | EPUB | Supplemental
  • 185 Views
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Article
Binding ability of roxatidine acetate and roxatidine acetate supported chitosan nanoparticles towards bovine serum albumin: characterization, spectroscopic and molecular docking studies
Mohsen T. A. Qashqoosh, Faiza A. M. Alahdal, Yahiya Kadaf Manea, Swaleha Zubair, Rizwan Hasan Khan, Amjad Mumtaz Khan & Saeeda Naqvi
Pages: 106-124
Published online: 25 Nov 2021
AbstractforBinding ability of roxatidine acetate and roxatidine acetate supported chitosan nanoparticles towards bovine serum albumin: characterization, spectroscopic and molecular docking studies | Full Text | References | PDF (3.9 MB) | EPUB
  • 144 Views
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Article
Discovery of potential Aurora-A kinase inhibitors by 3D QSAR pharmacophore modeling, virtual screening, docking, and MD simulation studies
Gurubasavaraja Swamy P. M.Nahid Abbas, Prasad Sanjay Dhiwar, Ekta Singh, Abhishek Ghara & Arka Das
Pages: 125-146
Published online: 23 Nov 2021
AbstractforDiscovery of potential Aurora-A kinase inhibitors by 3D QSAR pharmacophore modeling, virtual screening, docking, and MD simulation studies | Full Text | References | PDF (4.6 MB) | EPUB
  • 568 Views
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Article
Cytotoxic, apoptotic activities and chemical profiling of dimorphic forms of Egyptian halophyte Cakile maritima scop.
Mohamed M. Tawfik, Bassant Galal, Mohamed S. Nafie, Mona M. EL Bous & Magdy I. El‐Bana
Pages: 147-160
Published online: 02 Dec 2021
AbstractforCytotoxic, apoptotic activities and chemical profiling of dimorphic forms of Egyptian halophyte Cakile maritima scop. | Full Text | References | PDF (2.6 MB) | EPUB
  • 200 Views
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Article
3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors
Hanine Hadni, Mohamed Bakhouch & Menana Elhallaoui
Pages: 161-175
Published online: 26 Nov 2021
Abstractfor3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors | Full Text | References | PDF (3.4 MB) | EPUB
  • 417 Views
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Article
Structural modulation of p53TAD1-TAZ2 complex upon mutations and post-translational modification
Anamika Ghosh & Debabani Ganguly
Pages: 176-185
Published online: 17 Nov 2021
AbstractforStructural modulation of p53TAD1-TAZ2 complex upon mutations and post-translational modification | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 167 Views
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Article
STAT5 inhibitor Pimozide as a probable therapeutic option in overcoming Ponatinib resistance in K562 leukemic cells
Nurcan Gumus, Cumhur Gunduz & Burcin Tezcanli Kaymaz
Pages: 186-199
Published online: 28 Nov 2021
AbstractforSTAT5 inhibitor Pimozide as a probable therapeutic option in overcoming Ponatinib resistance in K562 leukemic cells | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
  • 397 Views
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Article
Jatamansinol from Nardostachys jatamansi: a multi-targeted neuroprotective agent for Alzheimer’s disease
Kizhakke P. Anupama, Olakkaran Shilpa, Anet Antony & Hunasanahally P. Gurushankara
Pages: 200-220
Published online: 02 Dec 2021
AbstractforJatamansinol from Nardostachys jatamansi: a multi-targeted neuroprotective agent for Alzheimer’s disease | Full Text | References | PDF (6.1 MB) | EPUB | Supplemental
  • 290 Views
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Article
In silico screening of phytochemical compounds and FDA drugs as potential inhibitors for NSP16/10 5' methyl transferase activity
Ashish Malik, Mayank Kohli, Neethu Anju Jacob, Abhijit Kayal, T. Kiran Raj, Naveen Kulkarni & Vivek Chandramohan
Pages: 221-233
Published online: 30 Nov 2021
AbstractforIn silico screening of phytochemical compounds and FDA drugs as potential inhibitors for NSP16/10 5' methyl transferase activity | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
  • 448 Views
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Article
3D-QSAR modeling and molecular docking studies on a series of 2, 4, 5-trisubstituted imidazole derivatives as CK2 inhibitors
Amina Goudzal, Abdellah El Aissouq, Hicham El Hamdani, El Ghalia Hadaji, Abdelkrim Ouammou & Mohammed Bouachrine
Pages: 234-248
Published online: 22 Jan 2022
Abstractfor3D-QSAR modeling and molecular docking studies on a series of 2, 4, 5-trisubstituted imidazole derivatives as CK2 inhibitors | Full Text | References | PDF (2.4 MB) | EPUB
  • 245 Views
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Article
Novel tetrakis–phthalocyanines bearing pyrimidine derivative: crystal XRD analysis, enzyme inhibition, molecular docking, and anticancer effects
Armağan Günsel, Bilge Yazar, Parham Taslimi, Yavuz Erden, Tugba Taskin-Tok, Hasan Pişkin, Ahmet T. Bilgiçli, M. Nilüfer Yarasir & İlhami Gülçin
Pages: 249-262
Published online: 21 Nov 2021
AbstractforNovel tetrakis–phthalocyanines bearing pyrimidine derivative: crystal XRD analysis, enzyme inhibition, molecular docking, and anticancer effects | Full Text | References | PDF (4.6 MB) | EPUB | Supplemental
  • 607 Views
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Article
EhSir2c, a Sir2 homolog from the human pathogen Entamoeba histolytica interacts with a DNA repair protein, EhRAD23: Protein-protein interaction, docking and functional study
Pinaki Biswas, Moubonny Das, Suchetana Pal, Raktim Ghosh & Somasri Dam
Pages: 263-279
Published online: 23 Nov 2021
AbstractforEhSir2c, a Sir2 homolog from the human pathogen Entamoeba histolytica interacts with a DNA repair protein, EhRAD23: Protein-protein interaction, docking and functional study | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 204 Views
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Article
In silico evaluation of NO donor heterocyclic vasodilators as SARS-CoV-2 Mpro protein inhibitor
Abdullah G. Al-Sehemi, Rishikesh S. Parulekar, Mehboobali Pannipara, Manzur Ali P P, Pudukulathan K. Zubaidha, Manish S. Bhatia, Tapan Kumar Mohanta & Ahmed Al-Harrasi
Pages: 280-297
Published online: 23 Nov 2021
AbstractforIn silico evaluation of NO donor heterocyclic vasodilators as SARS-CoV-2 Mpro protein inhibitor | Full Text | References | PDF (5.4 MB) | EPUB
  • 207 Views
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Article
Phosphorus–nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives
Arzu Binici, Gamze Elmas, Aytuğ Okumuş, Seçil Erden Tayhan, Tuncer Hökelek, Büşra Nur Şeker, Leyla Açık & Zeynel Kılıç
Pages: 298-318
Published online: 25 Nov 2021
AbstractforPhosphorus–nitrogen compounds. Part 58. Syntheses, structural characterizations and biological activities of 4-fluorobenzyl-spiro(N/O)cyclotriphosphazene derivatives | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
  • 585 Views
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Article
In silico analysis of a putative dehalogenase from the genome of halophilic bacterium Halomonas smyrnensis AAD6T
Habeebat Adekilekun Oyewusi, Kolajo Adedamola Akinyede, Roswanira Abdul Wahab & Fahrul Huyop
Pages: 319-335
Published online: 02 Dec 2021
AbstractforIn silico analysis of a putative dehalogenase from the genome of halophilic bacterium Halomonas smyrnensis AAD6T | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 211 Views
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Article
AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies
Shravan B. Rathod, Pravin B. Prajapati, Ranjan Pal & Mohmedyasin F. Mansuri
Pages: 336-351
Published online: 23 Nov 2021
AbstractforAMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies | Full Text | References | PDF (4.2 MB) | EPUB
  • 285 Views
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Article
Monitoring the interactions between bovine serum albumin and ZnO/Ag nanoparticles by spectroscopic techniques
Abhishek Udnoor, Manjunath Lokolkar, Basappa C. Yallur, Raju Kale, Muttanagoud N. Kalasad, Umesha Katrahalli & Devagondanahalli H. Manjunatha
Pages: 352-365
Published online: 25 Nov 2021
AbstractforMonitoring the interactions between bovine serum albumin and ZnO/Ag nanoparticles by spectroscopic techniques | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 299 Views
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Rapid Communication

Brief Report
Hybrid nucleobases as new and efficient unnatural genetic letters
N. R. Jena & P. Das
Pages: 366-376
Published online: 19 Nov 2021
AbstractforHybrid nucleobases as new and efficient unnatural genetic letters | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 241 Views
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