Works in Journal of Biomolecular Structure & Dynamics, 2020, Vol 38, Issue 15

Results: 24

3D-QSAR, molecular docking, and molecular dynamics simulation of a novel thieno[3,4-d]pyrimidine inhibitor targeting human immunodeficiency virus type 1 reverse transcriptase.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4567, doi. 10.1080/07391102.2019.1697366

By:

Chu, Han;
He, Qing-xiu;
Wang, Jun-wei;
Deng, Ya-ting;
Wang, Juan;
Hu, Yong;
Wang, Yuan-qiang;
Lin, Zhi-hua

Publication type:

Article

Comprehensive analysis of the molecular docking of small molecule inhibitors to the Aβ1–40 peptide and its Osaka-mutant: insights into the molecular mechanisms of Aβ-peptide inhibition.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4536, doi. 10.1080/07391102.2019.1697367

By:

Salahuddin, Parveen;
Khan, Rizwan Hasan;
Uversky, Vladimir N.

Publication type:

Article

Discovery of selective farnesoid X receptor agonists for the treatment of hyperlipidemia from traditional Chinese medicine based on virtual screening and in vitro validation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4461, doi. 10.1080/07391102.2019.1695665

By:

Chen, Xi;
Lu, Fang;
Luo, Ganggang;
Ren, Yue;
Ma, Jing;
Zhang, Yanling

Publication type:

Article

Crystallographic structure versus homology model: a case study of molecular dynamics simulation of human and zebrafish histone deacetylase 10.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4397, doi. 10.1080/07391102.2019.1691658

By:

Uba, Abdullahi Ibrahim;
Yelekçi, Kemal

Publication type:

Article

Identification of potential inhibitors for HCV NS5b of genotype 4a by combining dynamic simulation, protein–ligand interaction fingerprint, 3D pharmacophore, docking and 3D QSAR.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4521, doi. 10.1080/07391102.2019.1685005

By:

El-Hassab, Mahmoud Abd El-Monem;
El-Bastawissy, Eman Esmat;
El-Moselhy, Tarek Fathy

Publication type:

Article

In vitro and in silico studies of nitrobenzamide derivatives as potential anti-neuroinflammatory agents.

Published in:

2020

By:

Kulabas, Seda Savranoglu;
Onder, Ferah Comert;
Yılmaz, Yakup Berkay;
Ozleyen, Adem;
Durdagi, Serdar;
Sahin, Kader;
Ay, Mehmet;
Tumer, Tugba Boyunegmez

Publication type:

Letter

Uncovering the structure and function of Pseudomonas aeruginosa periplasmic proteins by an in silico approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4508, doi. 10.1080/07391102.2019.1683468

By:

Caprari, Silvia;
Brandi, Valentina;
Pasquadibisceglie, Andrea;
Polticelli, Fabio

Publication type:

Article

In silico mutation on a mutant lipase from Acinetobacter haemolyticus towards enhancing alkaline stability.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4493, doi. 10.1080/07391102.2019.1683074

By:

Anuar, Nurul Fatin Syamimi Khairul;
Wahab, Roswanira Abdul;
Huyop, Fahrul;
Halim, Khairul Bariyyah Abd;
Hamid, Azzmer Azzar Abdul

Publication type:

Article

Bovine serum albumin/gold nanoparticles as a drug delivery system for Curcumin: experimental and computational studies.

Published in:

2020

By:

Khodashenas, Bahareh;
Ardjmand, Mehdi;
Sharifzadeh Baei, Mazyar;
Shokuhi Rad, Ali;
Akbarzadeh Khiyavi, Azim

Publication type:

Letter

The structural basis of acid resistance in Mycobacterium tuberculosis: insights from multiple pH regime molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4483, doi. 10.1080/07391102.2019.1682676

By:

Shahbaaz, Mohd;
Potemkin, Vladimir;
Grishina, Maria;
Bisetty, Krishna;
Hassan, Imtaiyaz

Publication type:

Article

Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq1 riboswitch.

Published in:

2020

By:

Jana, Kalyanashis;
Wakchaure, Padmaja D.;
Ghosh, Shibaji;
Bandyopadhyay, Tusar;
Ganguly, Bishwajit

Publication type:

Letter

Elucidation of role of an acetyltransferase like protein in paromomycin resistance in Leishmania donovani using in silico and in vitro approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4449, doi. 10.1080/07391102.2019.1682674

By:

Verma, Aditya;
Nayek, Arnab;
Kumar, Amit;
Singh, Ruchi;
Salotra, Poonam

Publication type:

Article

Mitogen activated protein kinase-1 and cell division control protein-42 are putative targets for the binding of novel natural lead molecules: a therapeutic intervention against Candida albicans.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4584, doi. 10.1080/07391102.2019.1682053

By:

Gopal, Dharshini;
Muddebihalkar, Aditi G;
Skariyachan, Sinosh;
C, Akshay Uttarkar;
Kaveramma, Prinith;
Praveen, Ulluvangada;
Shankar, Roshini Ravi;
Venkatesan, Tejaswini;
Niranjan, Vidya

Publication type:

Article

Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1).

Published in:

2020

By:

Amir, Mohd;
Mohammad, Taj;
Prasad, Kartikay;
Hasan, Gulam Mustafa;
Kumar, Vijay;
Dohare, Ravins;
Islam, Asimul;
Ahmad, Faizan;
Imtaiyaz Hassan, Md.

Publication type:

Letter

What limits the primary sequence space of natural proteins?

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4579, doi. 10.1080/07391102.2019.1682051

By:

Mittal, Aditya;
Changani, Anandkumar Madhavjibhai;
Taparia, Sakshi

Publication type:

Article

Identification of novel inhibitor of protein tyrosine phosphatases delta: structure-based pharmacophore modeling, virtual screening, flexible docking, molecular dynamics simulation, and post-molecular dynamics analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4432, doi. 10.1080/07391102.2019.1682050

By:

Ma, Yang-Chun;
Yang, Bing;
Wang, Xin;
Zhou, Liang;
Li, Wei-Ya;
Liu, Wen-Shan;
Lu, Xin-Hua;
Zheng, Zhi-Hui;
Ma, Ying;
Wang, Run-Ling

Publication type:

Article

The pathogenicity, structural and functional exploration of human HMGB1 single nucleotide polymorphisms using in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4471, doi. 10.1080/07391102.2019.1682048

By:

Santhiya, P.;
Christian Bharathi, A.;
Syed Ibrahim, B.

Publication type:

Article

Evolutionary significance and functional characterization of streptomycin adenylyltransferase from Serratia marcescens.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4418, doi. 10.1080/07391102.2019.1682046

By:

Prabhu, Dhamodharan;
Rajamanikandan, Sundaraj;
Saritha, Poopandi;
Jeyakanthan, Jeyaraman

Publication type:

Article

Discovery of potent apoptosis signal-regulating kinase 1 inhibitors via integrated computational strategy and biological evaluation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4385, doi. 10.1080/07391102.2019.1680439

By:

Wang, Yuchen;
Hou, Shaohua;
Tong, Yu;
Li, Hongmei;
Hua, Yi;
Fan, Yuanrong;
Chen, Xingye;
Yang, Yan;
Liu, Haichun;
Lu, Tao;
Chen, Yadong;
Zhang, Yanmin

Publication type:

Article

Small-angle X-ray scattering based structure, modeling and molecular dynamics analyses of a family 5 glycoside hydrolase first endo-mannanase named as RfGH5_7 from Ruminococcus flavefaciens.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4371, doi. 10.1080/07391102.2019.1680438

By:

Goyal, Dishant;
Kumar, Krishan;
Sharma, Kedar;
Goyal, Arun

Publication type:

Article

Identification of therapeutic peptide scaffold from tritrpticin family for urinary tract infections using in silico techniques.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 15, p. 4407, doi. 10.1080/07391102.2019.1680437

By:

Shruti, S. R.;
Rajasekaran, R.

Publication type:

Article

Structure-based methoxyflavone derivatives with potent inhibitory activity against various influenza neuraminidases.

Published in:

2020

By:

Zang, Yongjian;
Hao, Dongxiao;
Wang, He;
Yang, Zhiwei;
Liu, Huadong;
Zhang, Shengli

Publication type:

Letter

Design and activity detection of BH3-mimetic peptide based on Bcl-XL binding potency.

Published in:

2020

By:

Fu, Chenggong;
Zhao, Longhe;
Tan, Xiangmin;
Li, Jiazhong;
Wang, Xin

Publication type:

Letter

Identification of deleterious missense variants of human Piwi like RNA-mediated gene silencing 1 gene and their impact on PAZ domain structure, stability, flexibility and dimension: in silico analysis.

Published in:

2020

By:

Elkarhat, Zouhair;
Elkhattabi, Lamiaa;
Charoute, Hicham;
Morjane, Imane;
Errouagui, Abdellatif;
Carey, Francis;
Nasser, Boubker;
Barakat, Abdelhamid;
Rouba, Hassan

Publication type:

Letter

Works in Journal of Biomolecular Structure & Dynamics, 2020, Vol 38, Issue 15

3D-QSAR, molecular docking, and molecular dynamics simulation of a novel thieno[3,4-d]pyrimidine inhibitor targeting human immunodeficiency virus type 1 reverse transcriptase.

Comprehensive analysis of the molecular docking of small molecule inhibitors to the Aβ<sub>1–40</sub> peptide and its Osaka-mutant: insights into the molecular mechanisms of Aβ-peptide inhibition.

Discovery of selective farnesoid X receptor agonists for the treatment of hyperlipidemia from traditional Chinese medicine based on virtual screening and in vitro validation.

Crystallographic structure versus homology model: a case study of molecular dynamics simulation of human and zebrafish histone deacetylase 10.

Identification of potential inhibitors for HCV NS5b of genotype 4a by combining dynamic simulation, protein–ligand interaction fingerprint, 3D pharmacophore, docking and 3D QSAR.

In vitro and in silico studies of nitrobenzamide derivatives as potential anti-neuroinflammatory agents.

Uncovering the structure and function of Pseudomonas aeruginosa periplasmic proteins by an in silico approach.

In silico mutation on a mutant lipase from Acinetobacter haemolyticus towards enhancing alkaline stability.

Bovine serum albumin/gold nanoparticles as a drug delivery system for Curcumin: experimental and computational studies.

The structural basis of acid resistance in Mycobacterium tuberculosis: insights from multiple pH regime molecular dynamics simulations.

Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq<sub>1</sub> riboswitch.

Elucidation of role of an acetyltransferase like protein in paromomycin resistance in Leishmania donovani using in silico and in vitro approaches.

Mitogen activated protein kinase-1 and cell division control protein-42 are putative targets for the binding of novel natural lead molecules: a therapeutic intervention against Candida albicans.

Virtual high-throughput screening of natural compounds in-search of potential inhibitors for protection of telomeres 1 (POT1).

What limits the primary sequence space of natural proteins?

Identification of novel inhibitor of protein tyrosine phosphatases delta: structure-based pharmacophore modeling, virtual screening, flexible docking, molecular dynamics simulation, and post-molecular dynamics analysis.

The pathogenicity, structural and functional exploration of human HMGB1 single nucleotide polymorphisms using in silico study.

Evolutionary significance and functional characterization of streptomycin adenylyltransferase from Serratia marcescens.

Discovery of potent apoptosis signal-regulating kinase 1 inhibitors via integrated computational strategy and biological evaluation.

Small-angle X-ray scattering based structure, modeling and molecular dynamics analyses of a family 5 glycoside hydrolase first endo-mannanase named as RfGH5_7 from Ruminococcus flavefaciens.

Identification of therapeutic peptide scaffold from tritrpticin family for urinary tract infections using in silico techniques.

Structure-based methoxyflavone derivatives with potent inhibitory activity against various influenza neuraminidases.

Design and activity detection of BH3-mimetic peptide based on Bcl-X<sub>L</sub> binding potency.

Identification of deleterious missense variants of human Piwi like RNA-mediated gene silencing 1 gene and their impact on PAZ domain structure, stability, flexibility and dimension: in silico analysis.