Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 5 (2020)

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Journal of Biomolecular Structure and Dynamics, Volume 38, Issue 5 (2020)

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Research Articles

Article
Experimental study and mathematical modeling for encapsulation of fentanyl citrate drug in nanostructured lipid carrier
Mohammad Amin Bahrami & Nafiseh Farhadian
Pages: 1263-1271
Published online: 16 Apr 2019
AbstractforExperimental study and mathematical modeling for encapsulation of fentanyl citrate drug in nanostructured lipid carrier | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 192 Views
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Article
Discovery of potential sclerostin inhibitors from plants with loop2 region of sclerostin inhibition by interacting with residues outside Pro-Asn-Ala-Ile-Gly motif
Wipawadee Yooin, Chalermpong Saenjum, Jetsada Ruangsuriya & Supat Jiranusornkul
Pages: 1272-1282
Published online: 07 Apr 2019
AbstractforDiscovery of potential sclerostin inhibitors from plants with loop2 region of sclerostin inhibition by interacting with residues outside Pro-Asn-Ala-Ile-Gly motif | Full Text | References | PDF (2.6 MB) | EPUB
  • 398 Views
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Article
Role of N-terminus in function and dynamics of sirtuin 7: an in silico study
Marta Hałasa, Damian Bartuzi, Dominika Cieślak, Agnieszka A. Kaczor, Paulina Miziak, Andrzej Stepulak & Dariusz Matosiuk
Pages: 1283-1291
Published online: 26 Apr 2019
AbstractforRole of N-terminus in function and dynamics of sirtuin 7: an in silico study | Full Text | References | PDF (2.6 MB) | EPUB
  • 408 Views
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Article
Identification of novel small molecule non-peptidomimetic inhibitor for prolyl oligopeptidase through in silico and in vitro approaches
Apeksha Shrivastava, Shubham Srivastava, Ruchi Malik, M. Mumtaz Alam, M. Shaqiquzamman & Mymoona Akhter
Pages: 1292-1305
Published online: 12 Apr 2019
AbstractforIdentification of novel small molecule non-peptidomimetic inhibitor for prolyl oligopeptidase through in silico and in vitro approaches | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 262 Views
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Article
Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations
Nisha A. Jonniya & Parimal Kar
Pages: 1306-1321
Published online: 24 Apr 2019
AbstractforInvestigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 674 Views
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Article
Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation
Hosien Shaki, Heidar Raissi, Fariba Mollania & Hassan Hashemzadeh
Pages: 1322-1334
Published online: 19 Apr 2019
AbstractforModeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation | Full Text | References | PDF (2.8 MB) | EPUB
  • 316 Views
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Article
4-Bromo-4’-chloro pyrazoline analog of curcumin augmented anticancer activity against human cervical cancer, HeLa cells: in silico-guided analysis, synthesis, and in vitro cytotoxicity
Monika Chaudhary, Neeraj Kumar, Ashish Baldi, Ramesh Chandra, M. Arockia Babu & Jitender Madan
Pages: 1335-1353
Published online: 17 Apr 2019
Abstractfor4-Bromo-4’-chloro pyrazoline analog of curcumin augmented anticancer activity against human cervical cancer, HeLa cells: in silico-guided analysis, synthesis, and in vitro cytotoxicity | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 419 Views
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Article
Synthesis, molecular docking and ADMET study of ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes
Sefa Celik, Ali Tugrul Albayrak, Sevim Akyuz & Aysen E. Ozel
Pages: 1354-1364
Published online: 24 Apr 2019
AbstractforSynthesis, molecular docking and ADMET study of ionic liquid as anticancer inhibitors of DNA and COX-2, TOPII enzymes | Full Text | References | PDF (1.7 MB) | EPUB | Supplemental
  • 699 Views
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Article
Designing of benzothiazole derivatives as promising EGFR tyrosine kinase inhibitors: a pharmacoinformatics study
Hitesh V. Shahare & Gokul S. Talele
Pages: 1365-1374
Published online: 26 Apr 2019
AbstractforDesigning of benzothiazole derivatives as promising EGFR tyrosine kinase inhibitors: a pharmacoinformatics study | Full Text | References | PDF (2.6 MB) | EPUB
  • 199 Views
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Article
Elucidating the molecular interaction of serum albumin with nizatidine and the role of β-cyclodextrin: multi-spectroscopic and computational approach
Yusra Rahman, Shumaila Afrin, Mustafa Alhaji Isa, Shahbaz Ahmed & Mohammad Tabish
Pages: 1375-1387
Published online: 16 Apr 2019
AbstractforElucidating the molecular interaction of serum albumin with nizatidine and the role of β-cyclodextrin: multi-spectroscopic and computational approach | Full Text | References | PDF (2.3 MB) | EPUB
  • 190 Views
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Article
NMR structure and dynamics of inhibitory repeat domain variant 12, a plant protease inhibitor from Capsicum annuum, and its structural relationship to other plant protease inhibitors
Janeka Gartia, Raveendra Anangi, Rakesh S. Joshi, Ashok P. Giri, Glenn F. King, Ravi P. Barnwal & Kandala V. R. Chary
Pages: 1388-1397
Published online: 30 Apr 2019
AbstractforNMR structure and dynamics of inhibitory repeat domain variant 12, a plant protease inhibitor from Capsicum annuum, and its structural relationship to other plant protease inhibitors | Full Text | References | PDF (2 MB) | EPUB
  • 291 Views
  • 3 CrossRef citations
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Article
Conformational insights into the inhibitory mechanism of phyto-compounds against Src kinase family members implicated in psoriasis
Sudharsana Sundarrajan, Madhana Priya Nandakumar, Dhamodharan Prabhu, Jeyakanthan Jeyaraman & Mohanapriya Arumugam
Pages: 1398-1414
Published online: 30 Apr 2019
AbstractforConformational insights into the inhibitory mechanism of phyto-compounds against Src kinase family members implicated in psoriasis | Full Text | References | PDF (4.9 MB) | EPUB | Supplemental
  • 164 Views
  • 7 CrossRef citations
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Article
Target prioritization of novel substituted 5-aryl-2-oxo-/thioxo-2,3-dihydro-1H-benzo[6,7]chromeno[2,3-d]pyrimidine-4,6,11(5H)-triones as anticancer agents using in-silico approach
Sagar S. Bhayye, Goutam Brahmachari, Nayana Nayek, Sujata Roy & Kunal Roy
Pages: 1415-1424
Published online: 28 Apr 2019
AbstractforTarget prioritization of novel substituted 5-aryl-2-oxo-/thioxo-2,3-dihydro-1H-benzo[6,7]chromeno[2,3-d]pyrimidine-4,6,11(5H)-triones as anticancer agents using in-silico approach | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 272 Views
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Article
Measuring the structural impact of mutations on cytochrome P450 21A2, the major steroid 21-hydroxylase related to congenital adrenal hyperplasia
Jorddy Neves Cruz, Kauê Santana da Costa, Tarcísio André Amorim de Carvalho & Nelson Alberto Nascimento de Alencar
Pages: 1425-1434
Published online: 30 Apr 2019
AbstractforMeasuring the structural impact of mutations on cytochrome P450 21A2, the major steroid 21-hydroxylase related to congenital adrenal hyperplasia | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 376 Views
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Article
Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations
Ying Wang, Shasha Feng, Huiyuan Gao & Jian Wang
Pages: 1435-1447
Published online: 30 Apr 2019
AbstractforComputational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations | Full Text | References | PDF (2.6 MB) | EPUB
  • 394 Views
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Article
Discovery of hit molecules targeting allosteric site of hepatitis C virus NS5B polymerase
Prasanthi Polamreddy, Vinita Vishwakarma, Premkumar Arumugam, Raghu Bheemanati, Poornima Esram, Manoj Kumar Mahto & Puneet Kacker
Pages: 1448-1466
Published online: 01 May 2019
AbstractforDiscovery of hit molecules targeting allosteric site of hepatitis C virus NS5B polymerase | Full Text | References | PDF (6.7 MB) | EPUB | Supplemental
  • 194 Views
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Article
Impact of polyphenols on receptor–ligand interactions by NMR: the case of neurotensin (NT)–neurotensin receptor fragment (NTS1) complex
Tristan Richard, Eva Petit, Laurent Pouységu, Jean-Pierre Monti, Arnaud Bondon, Tahiri Sylla, Jean-Michel Mérillon, Stéphane Quideau & Grégory Da Costa
Pages: 1467-1478
Published online: 03 May 2019
AbstractforImpact of polyphenols on receptor–ligand interactions by NMR: the case of neurotensin (NT)–neurotensin receptor fragment (NTS1) complex | Full Text | References | PDF (1.9 MB) | EPUB
  • 138 Views
  • 1 CrossRef citations
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Article
Computational studies of mucin 2 and its interactions with thiolated chitosans: a new insight for mucus adhesion and drug retention
Cleverton Oliveira Cavalcanti da Silveira, Arlan da Silva Gonçalves, Tanos Celmar Costa Franca & Eloi Alves Silva Filho
Pages: 1479-1487
Published online: 10 May 2019
AbstractforComputational studies of mucin 2 and its interactions with thiolated chitosans: a new insight for mucus adhesion and drug retention | Full Text | References | PDF (3.2 MB) | EPUB
  • 270 Views
  • 3 CrossRef citations
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Article
Predicting doxorubicin drug delivery by single-walled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular dynamics simulation study
Majid Pakdel, Heidar Raissi & Mahnaz Shahabi
Pages: 1488-1498
Published online: 23 May 2019
AbstractforPredicting doxorubicin drug delivery by single-walled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular dynamics simulation study | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 476 Views
  • 22 CrossRef citations
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Article
Indole-derived water-soluble N, O bi-dentate ligand-based mononuclear transition metal complexes: in silico and in vitro biological screening, molecular docking and macromolecule interaction studies
Alagarraj Arunadevi & Natarajan Raman
Pages: 1499-1513
Published online: 09 May 2019
AbstractforIndole-derived water-soluble N, O bi-dentate ligand-based mononuclear transition metal complexes: in silico and in vitro biological screening, molecular docking and macromolecule interaction studies | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 258 Views
  • 4 CrossRef citations
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Article
Impact of Gln94Glu mutation on the structure and function of protection of telomere 1, a cause of cutaneous familial melanoma
Mohd. Amir, Shahnawaz Ahmad, Shahzaib Ahamad, Vijay Kumar, Taj Mohammad, Ravins Dohare, Mohamed F. Alajmi, Tabish Rehman, Afzal Hussain, Asimul Islam, Faizan Ahmad & Md. Imtaiyaz Hassan
Pages: 1514-1524
Published online: 07 May 2019
AbstractforImpact of Gln94Glu mutation on the structure and function of protection of telomere 1, a cause of cutaneous familial melanoma | Full Text | References | PDF (3 MB) | EPUB | Supplemental
  • 359 Views
  • 27 CrossRef citations
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Article
Probing the acting mode and advantages of RMC-4550 as an Src-homology 2 domain-containing protein tyrosine phosphatase (SHP2) inhibitor at molecular level through molecular docking and molecular dynamics
Rui-Rui Wang, Wen-Shan Liu, Liang Zhou, Ying Ma & Run-Ling Wang
Pages: 1525-1538
Published online: 13 May 2019
AbstractforProbing the acting mode and advantages of RMC-4550 as an Src-homology 2 domain-containing protein tyrosine phosphatase (SHP2) inhibitor at molecular level through molecular docking and molecular dynamics | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
  • 544 Views
  • 16 CrossRef citations
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Article
Forskolin-loaded human serum albumin nanoparticles and its biological importance
Veerababu Nagati, Sailaja Nakkka, Daniel Pushparaju Yeggoni & Rajagopal Subramanyam
Pages: 1539-1550
Published online: 14 May 2019
AbstractforForskolin-loaded human serum albumin nanoparticles and its biological importance | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 250 Views
  • 6 CrossRef citations
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Article
Structural exploration of tetrahydroisoquinoline derivatives as HDAC8 inhibitors through multi-QSAR modeling study
Suvankar Banerjee, Nilanjan Adhikari, Sk. Abdul Amin & Tarun Jha
Pages: 1551-1564
Published online: 17 May 2019
AbstractforStructural exploration of tetrahydroisoquinoline derivatives as HDAC8 inhibitors through multi-QSAR modeling study | Full Text | References | PDF (3.4 MB) | EPUB | Supplemental
  • 159 Views
  • 11 CrossRef citations
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Letter to the Editor

Letter
Understanding the cytotoxicity mitigation of 2-chlorophenothiazine/cyclodextrins through ‘guest drug–host excipient’ encapsulation approach
K. Sivakumar & T. R. Ragi
Pages: 1565-1574
Published online: 09 Apr 2019
AbstractforUnderstanding the cytotoxicity mitigation of 2-chlorophenothiazine/cyclodextrins through ‘guest drug–host excipient’ encapsulation approach | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
  • 72 Views
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