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Autor:
Muhammad Taimoor Khan, Ayesha Ameen
Publikováno v:
Bioscientific Review, Vol 1, Iss 1 (2019)
This study aims to design and develop a tool that can efficiently generate Molecular Dynamics (MD) simulation input files and systems for various simulation software such as NAMD, Amber and GROMACS collectively using a single platform. Molecular Dyna
Externí odkaz:
https://doaj.org/article/747d275794454879936f10d6cd8263eb
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)
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
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
https://doi.org/10.1016/j.jare.2021.04.007
Autor:
Suchetana Gupta, Ditipriya Mallick, Kumarjeet Banerjee, Shrimon Mukherjee, Soumyadev Sarkar, Sonny TM Lee, Partha Basuchowdhuri, Siddhartha S Jana
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 20, Iss, Pp 766-778 (2022)
Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal
Graphical abstract
The clinical manifestation of the recent pandemic COVID-19, caused by the novel SARS-CoV-2 virus, varies from mild to severe respiratory illness. Although environmental, demographic and co-morbidity factors have an impact on t
The clinical manifestation of the recent pandemic COVID-19, caused by the novel SARS-CoV-2 virus, varies from mild to severe respiratory illness. Although environmental, demographic and co-morbidity factors have an impact on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c77e75e84ff2110441d6e92dcaabf7e8
http://www.sciencedirect.com/science/article/pii/S2001037022000241
http://www.sciencedirect.com/science/article/pii/S2001037022000241
Publikováno v:
Journal of Advanced Research
Graphical abstract
Introduction Neomenthol, a cyclic monoterpenoid, is a stereoisomer of menthol present in the essential oil of Mentha spp. It is used in food as a flavoring agent, in cosmetics and medicines because of its cooling effects. Howe
Introduction Neomenthol, a cyclic monoterpenoid, is a stereoisomer of menthol present in the essential oil of Mentha spp. It is used in food as a flavoring agent, in cosmetics and medicines because of its cooling effects. Howe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7618e7dc6e2d535e1930d5f8c2bf7d7e
https://doi.org/10.1016/j.jare.2021.06.003
https://doi.org/10.1016/j.jare.2021.06.003
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
https://doi.org/10.1016/j.ijbiomac.2021.09.146
Publikováno v:
Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 6490-6504 (2021)
Computational and Structural Biotechnology Journal, Vol 19, Iss, Pp 6490-6504 (2021)
Graphical abstract
The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the
The adenosine-triphosphate-(ATP)-binding cassette (ABC) transporter ABCA7 is a genetic risk factor for Alzheimer’s disease (AD). Defective ABCA7 promotes AD development and/or progression. Unfortunately, ABCA7 belongs to the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c495bacbe4f6d5dd1686380857969678
http://europepmc.org/articles/PMC8666613
http://europepmc.org/articles/PMC8666613
Autor:
Shu Song, Vasanthanathan Poongavanam, Peng Zhan, Jacob Kongsted, Lin Sun, Xinyong Liu, Ping Gao, Dongwei Kang
Publikováno v:
Acta Pharmaceutica Sinica B, Vol 11, Iss 10, Pp 3035-3059 (2021)
Song, S, Gao, P, Sun, L, Kang, D, Kongsted, J, Poongavanam, V, Zhan, P & Liu, X 2021, ' Recent developments in the medicinal chemistry of single boron atom-containing compounds ', Acta Pharmaceutica Sinica B
, vol. 11, no. 10, pp. 3035-3059 . https://doi.org/10.1016/j.apsb.2021.01.010
Acta Pharmaceutica Sinica. B
Song, S, Gao, P, Sun, L, Kang, D, Kongsted, J, Poongavanam, V, Zhan, P & Liu, X 2021, ' Recent developments in the medicinal chemistry of single boron atom-containing compounds ', Acta Pharmaceutica Sinica B
, vol. 11, no. 10, pp. 3035-3059 . https://doi.org/10.1016/j.apsb.2021.01.010
Acta Pharmaceutica Sinica. B
Various boron-containing drugs have been approved for clinical use over the past two decades, and more are currently in clinical trials. The increasing interest in boron-containing compounds is due to their unique binding properties to biological tar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40f97e1c3875f6e52e19fcbd8217d488
http://www.sciencedirect.com/science/article/pii/S2211383521000137
http://www.sciencedirect.com/science/article/pii/S2211383521000137
Autor:
Andrew M. Piggott, Samantha J. Emery-Corbin, Daniel Vuong, Aaron R. Jex, Ernest Lacey, Alexander Y.F. Lam
Publikováno v:
International Journal for Parasitology: Drugs and Drug Resistance, Vol 15, Iss, Pp 68-80 (2021)
International Journal for Parasitology: Drugs and Drug Resistance
International Journal for Parasitology: Drugs and Drug Resistance
Trichomonas vaginalis is a neglected urogenital parasitic protist that causes 170 million cases of trichomoniasis annually, making it the most prevalent non-viral, sexually transmitted disease. Trichomoniasis treatment relies on nitroheterocyclics, s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c1638caa9d9810a926a7ef989e12ee1
https://doi.org/10.1016/j.ijpddr.2021.01.001
https://doi.org/10.1016/j.ijpddr.2021.01.001
Autor:
Chuyao Liao, Di Wang, Ying Zhang, Zunjian Zhang, Fengguo Xu, Siyuan Qin, Yuxin Zhang, Danting Li, Yuan Tian, Jie Chen
Publikováno v:
Acta Pharmaceutica Sinica B, Vol 11, Iss 3, Pp 763-780 (2021)
Acta Pharmaceutica Sinica. B
Acta Pharmaceutica Sinica. B
Intestinal toxicity induced by chemotherapeutics has become an important reason for the interruption of therapy and withdrawal of approved agents. In this study, we demonstrated that chemotherapeutics-induced intestinal damage were commonly character
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7af930bc5ea3c9fbae9d582539b35a5f
https://doi.org/10.1016/j.apsb.2020.07.017
https://doi.org/10.1016/j.apsb.2020.07.017