Výsledky vyhledávání - "MD, Molecular Dynamics"

Discovery of novel selective PI3Kγ inhibitors through combining machine learning-based virtual screening with multiple protein structures and bio-evaluation

Autor: Yanfei Cai, Jingyu Zhu, Yun Chen, Jian Jin, Xinling Zhao, Kan Li, Lei Xu, Huazhong Li, Gang Huang

Publikováno v: Journal of Advanced Research
Journal of Advanced Research, Vol 36, Iss, Pp 1-13 (2022)

Graphical abstract
Highlights • Virtual screening based on machine learning with multiple proteins was developed. • Discovery of a novel PI3Kγ inhibitor integrating virtual screening and bio-assays. • JN-KI3 selective inhibit PI3Kγ enzym

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cdbf7fb8f578b72a0c3242e69513c71
https://doi.org/10.1016/j.jare.2021.04.007

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A molecular dynamics study of water confined in between two graphene sheets under compression

Autor: Ming-Lang Tseng, Ayomide Adesiyan, Abdelaziz Gassoumi, Nima E. Gorji

Publikováno v: Articles

Several studies have demonstrated interest in creating surfaces with improved water interaction and adaptive properties because the behavior of water confined at the nanoscale plays a significant role in the synthesis of materials for technological a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75afb9fea070d1c845d3d50ef9f74fdf
https://doi.org/10.1007/s11051-023-05698-2

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Phosphorylation of T897 in the dimerization domain of Gemin5 modulates protein interactions and translation regulation

Autor: Rosario Francisco-Velilla, Azman Embarc-Buh, Salvador Abellan, Francisco del Caño-Ochoa, Santiago Ramón-Maiques, Encarnacion Martinez-Salas

Publikováno v: Computational and Structural Biotechnology Journal. 20:6182-6191

10 páginas, 7 figuras
Gemin5 is a multifunctional RNA binding protein (RBP) organized in domains with a distinctive structural organization. The protein is a hub for several protein networks performing diverse RNA-dependent functions including

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8652d46d882bca23b654b6376c05d46
https://doi.org/10.1016/j.csbj.2022.11.018

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Identification of a novel PHGDH covalent inhibitor by chemical proteomics and phenotypic profiling

Autor: Jian-Guang Luo, Tianyu Zhu, Chen Chen, Yi Zhang, Hao Zhang, Dong-Rong Zhu, Xiao-Qin Liu, Ling-Yi Kong, Chao Han, Sifang Wu

Publikováno v: Acta Pharmaceutica Sinica B, Vol 12, Iss 1, Pp 246-261 (2022)
Acta Pharmaceutica Sinica. B

The first rate-limiting enzyme of the serine synthesis pathway (SSP), phosphoglycerate dehydrogenase (PHGDH), is hyperactive in multiple tumors, which leads to the activation of SSP and promotes tumorigenesis. However, only a few inhibitors of PHGDH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3543b6d3266f2b136393cdedb4c3da23
http://www.sciencedirect.com/science/article/pii/S2211383521002203

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Homologous cardiac calcium pump regulators phospholamban and sarcolipin adopt distinct oligomeric states in the membrane

Autor: Andy Y. Liu, Rodrigo Aguayo-Ortiz, Guadalupe Guerrero-Serna, Nulang Wang, Muriel G. Blin, Daniel R. Goldstein, L. Michel Espinoza-Fonseca

Publikováno v: Computational and Structural Biotechnology Journal, Vol 20, Iss, Pp 380-384 (2022)
Computational and Structural Biotechnology Journal

Phospholamban (PLN) and Sarcolipin (SLN) are homologous membrane proteins that belong to the family of proteins that regulate the activity of the cardiac calcium pump (sarcoplasmic reticulum Ca2+-ATPase, SERCA). PLN and SLN share highly conserved leu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ede8d8d93f1d7fd73ccf973b54b6261e
http://www.sciencedirect.com/science/article/pii/S2001037021005407

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Microsecond simulations and CD spectroscopy reveals the intrinsically disordered nature of SARS-CoV-2 spike-C-terminal cytoplasmic tail (residues 1242–1273) in isolation

Autor: Rajanish Giri, Taniya Bhardwaj, Neha Garg, Prateek Kumar

Publikováno v: Virology

All available SARS-CoV-2 spike protein crystal and cryo-EM structures have shown missing electron densities for cytosolic C-terminal regions (CTR). Generally, the missing electron densities point towards the intrinsically disordered nature of the pro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a4a14ef10e82bad6435956704925184
https://doi.org/10.1016/j.virol.2021.11.005

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Spike protein recognizer receptor ACE2 targeted identification of potential natural antiviral drug candidates against SARS-CoV-2

Autor: Zulkar Nain, Mohaimenul Islam Tareq, Abdullah-Al-Mamun, Suza Mohammad Nur, Thamer A. Bouback, Raihan Rahman Imon, Ishtiaq Qadri, Shahedur Rahman, Foysal Ahammad, Saddam Hossen, Rahat Alam, Tomasz M. Karpiński, Abdus Samad, Enamul Kabir Talukder, Sushil Pokhrel

Publikováno v: International Journal of Biological Macromolecules

Angiotensin-converting enzyme 2 (ACE2), also known as peptidyl-dipeptidase A, belongs to the dipeptidyl carboxydipeptidases family has emerged as a potential antiviral drug target against SARS-CoV-2. Most of the ACE2 inhibitors discovered till now ar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e497649ef3b10bf02881728e8cfa000
https://doi.org/10.1016/j.ijbiomac.2021.09.146

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Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism: A viroinformatics study

Autor: Mohd Imran Khan, Taehwan Park, Abd El Aziem Farouk, Saqer S. Alotaibi, Jae June Dong, Mohammad Hassan Baig

Publikováno v: Saudi Journal of Biological Sciences, Vol 28, Iss 6, Pp 3262-3269 (2021)
Saudi Journal of Biological Sciences

SARS-CoV-2, previously named 2019 novel coronavirus (2019-nCoV), has been associated with the global pandemic of acute respiratory distress syndrome. First reported in December 2019 in the Wuhan province of China, this new RNA virus has several folds

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ac475456e9d058c0a72cdc720d4a9da
http://www.sciencedirect.com/science/article/pii/S1319562X21001388

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