المؤلفون: Chauhan J, Yu W, Cardinale S, Opperman TJ, MacKerell AD Jr, Fletcher S, de Leeuw EPH

المصدر: Drug Design, Development and Therapy, Vol Volume 14, Pp 567-574 (2020)

مصطلحات موضوعية: lipid ii, antibiotics, drug development, cell wall, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: https://www.dovepress.com/optimization-of-a-benzothiazole-indolene-scaffold-targeting-bacterial--peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881

URL الوصول: https://doaj.org/article/d75a2e80fb164521bbea6a69185abf0d

المؤلفون: Brooks, CL III, MacKerell, AD Jr, Post, CB, Nilsson, L

المصدر: Biochimica et biophysica acta. General subjects. 1868(2):130534

مصطلحات موضوعية: Medicin och hälsovetenskap

URL الوصول: http://kipublications.ki.se/Default.aspx?queryparsed=id:154722052

المؤلفون: Zhao M; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, School of Pharmacy, 20 Penn Street, Baltimore, Maryland 21201, United States., Yu W; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, School of Pharmacy, 20 Penn Street, Baltimore, Maryland 21201, United States., MacKerell AD Jr; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland, School of Pharmacy, 20 Penn Street, Baltimore, Maryland 21201, United States.

المصدر: The journal of physical chemistry. B [J Phys Chem B] 2024 Aug 01; Vol. 128 (30), pp. 7362-7375. Date of Electronic Publication: 2024 Jul 20.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

مواضيع طبية MeSH: Algorithms* , Monte Carlo Method*, Ligands ; Molecular Conformation ; Thermodynamics ; Molecular Docking Simulation ; Proteins/chemistry ; Proteins/metabolism ; Computer Graphics

المؤلفون: Inan T; Department of Chemical Engineering, Istanbul Technical University, Istanbul 34469, Turkey., Flinko R; Institute of Human Virology, University of Maryland School of Medicine, Baltimore, Maryland 21201, United States., Lewis GK; Institute of Human Virology, University of Maryland School of Medicine, Baltimore, Maryland 21201, United States., MacKerell AD Jr; University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., Kurkcuoglu O; Department of Chemical Engineering, Istanbul Technical University, Istanbul 34469, Turkey.

المصدر: The journal of physical chemistry. B [J Phys Chem B] 2024 May 30; Vol. 128 (21), pp. 5157-5174. Date of Electronic Publication: 2024 Apr 22.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: MEDLINE

مواضيع طبية MeSH: Receptors, CXCR4*/chemistry , Receptors, CXCR4*/metabolism , Receptors, CXCR4*/antagonists & inhibitors , Allosteric Site*, Ligands ; Humans ; Molecular Docking Simulation ; Monte Carlo Method ; Allosteric Regulation

المؤلفون: Kumar A; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., MacKerell AD Jr; Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.

المصدر: The journal of physical chemistry. B [J Phys Chem B] 2024 May 09; Vol. 128 (18), pp. 4385-4395. Date of Electronic Publication: 2024 May 01.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101157530 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5207 (Electronic) Linking ISSN: 15205207 NLM ISO Abbreviation: J Phys Chem B Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Nan Y; University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States., MacKerell AD Jr; University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.

المصدر: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Apr 23; Vol. 20 (8), pp. 3242-3257. Date of Electronic Publication: 2024 Apr 08.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Lázaro-Gorines R; Cancer Immunotherapy Unit (UNICA), Department of Immunology, Hospital Universitario 12 de Octubre, Madrid, 28041, Spain.; Immuno-Oncology and Immunotherapy Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain.; H12O-CNIO Cancer Immunotherapy Clinical Research Unit, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain., Pérez P; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain.; Centro de Investigación Biomédica en Red de Enfermedades Infecciosas (CIBERINFEC), Madrid, 28029, Spain., Heras-Murillo I; Immunobiology lab, Centro Nacional de Investigaciones Cardiovasculares (CNIC), Madrid, 28029, Spain., Adán-Barrientos I; Immunobiology lab, Centro Nacional de Investigaciones Cardiovasculares (CNIC), Madrid, 28029, Spain., Albericio G; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain., Astorgano D; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain., Flores S; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain., Luczkowiak J; Virology and HIV/AIDS Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain., Labiod N; Virology and HIV/AIDS Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain., Harwood SL; Department of Molecular Biology and Genetics - Protein Science, Aarhus University, Aarhus, 80000, Denmark., Segura-Tudela A; Cancer Immunotherapy Unit (UNICA), Department of Immunology, Hospital Universitario 12 de Octubre, Madrid, 28041, Spain.; Immuno-Oncology and Immunotherapy Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain.; H12O-CNIO Cancer Immunotherapy Clinical Research Unit, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain., Rubio-Pérez L; Cancer Immunotherapy Unit (UNICA), Department of Immunology, Hospital Universitario 12 de Octubre, Madrid, 28041, Spain.; Immuno-Oncology and Immunotherapy Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain.; H12O-CNIO Cancer Immunotherapy Clinical Research Unit, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain.; Chair for Immunology UFV/Merck, Universidad Francisco de Vitoria (UFV), Pozuelo de Alarcón, Madrid, 28223, Spain., Nugraha Y; Protein Crystallography Unit, Structural Biology Programme, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain., Shang X; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; Department of Microbiology and Immunology, University of Maryland School of Medicine, Baltimore, MD, 21201, USA., Li Y; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; Department of Microbiology and Immunology, University of Maryland School of Medicine, Baltimore, MD, 21201, USA.; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA., Alfonso C; Centro de Investigaciones Biológicas Margarita Salas (CIB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28040, Spain., Adipietro KA; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA.; Biochemistry and Molecular Biology, University of Maryland School of Medicine, Baltimore, MD 21201, USA., Abeyawardhane DL; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA.; Biochemistry and Molecular Biology, University of Maryland School of Medicine, Baltimore, MD 21201, USA., Navarro R; Department of Antibody Engineering, Leadartis SL, Tres Cantos, Madrid, 28002, Spain., Compte M; Department of Antibody Engineering, Leadartis SL, Tres Cantos, Madrid, 28002, Spain., Yu W; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA., MacKerell AD Jr; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, MD, 21201, USA.; Center for Biomolecular Therapeutics (CBT), University of Maryland School of Medicine, Baltimore, MD 21201, USA., Sanz L; Molecular Immunology Unit, Hospital Universitario Puerta de Hierro Majadahonda, Majadahonda, Madrid, 28220, Spain., Weber DJ; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA., Blanco FJ; Centro de Investigaciones Biológicas Margarita Salas (CIB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28040, Spain., Esteban M; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain., Pozharski E; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA., Godoy-Ruiz R; Institute for Bioscience and Biotechnology Research, University of Maryland, Rockville, MD, 20850, USA.; The Center for Biomolecular Therapeutics, Rockville, MD, 20850, USA., Muñoz IG; Protein Crystallography Unit, Structural Biology Programme, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain., Delgado R; Virology and HIV/AIDS Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain.; Department of Microbiology, Hospital Universitario 12 de Octubre, Madrid, 28041, Spain.; Department of Medicine, Universidad Complutense de Madrid, Madrid, 28040, Spain., Sancho D; Immunobiology lab, Centro Nacional de Investigaciones Cardiovasculares (CNIC), Madrid, 28029, Spain., García-Arriaza J; Department of Molecular and Cellular Biology, Centro Nacional de Biotecnología (CNB), Consejo Superior de Investigaciones Científicas (CSIC), Madrid, 28049, Spain.; Centro de Investigación Biomédica en Red de Enfermedades Infecciosas (CIBERINFEC), Madrid, 28029, Spain., Álvarez-Vallina L; Cancer Immunotherapy Unit (UNICA), Department of Immunology, Hospital Universitario 12 de Octubre, Madrid, 28041, Spain.; Immuno-Oncology and Immunotherapy Group, Instituto de Investigación Sanitaria 12 de Octubre (imas12), Madrid, 28041, Spain.; H12O-CNIO Cancer Immunotherapy Clinical Research Unit, Centro Nacional de Investigaciones Oncológicas (CNIO), Madrid, 28029, Spain.; Chair for Immunology UFV/Merck, Universidad Francisco de Vitoria (UFV), Pozuelo de Alarcón, Madrid, 28223, Spain.

المصدر: Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2023 Dec; Vol. 10 (34), pp. e2304818. Date of Electronic Publication: 2023 Oct 20.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2198-3844 (Electronic) Linking ISSN: 21983844 NLM ISO Abbreviation: Adv Sci (Weinh) Subsets: MEDLINE

مواضيع طبية MeSH: Antibodies, Neutralizing*/therapeutic use , COVID-19*, Mice ; Animals ; T-Lymphocytes, Cytotoxic ; SARS-CoV-2 ; Cross-Priming ; Dendritic Cells

المؤلفون: Ahmad F; Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad 45320, Pakistan., Parvaiz N; Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad 45320, Pakistan., MacKerell AD Jr; Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland Baltimore, Baltimore, Maryland 21201, United States., Azam SS; Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad 45320, Pakistan.

المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2023 Nov 13; Vol. 63 (21), pp. 6681-6695. Date of Electronic Publication: 2023 Oct 17.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.; Research Support, N.I.H., Extramural

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

مواضيع طبية MeSH: beta-Lactamases*/chemistry , beta-Lactams*/pharmacology, Salmonella typhi/metabolism ; Molecular Docking Simulation ; Ligands ; Proteins ; Microbial Sensitivity Tests ; Catalytic Domain ; Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/chemistry ; beta-Lactamase Inhibitors/pharmacology ; beta-Lactamase Inhibitors/chemistry

المؤلفون: Pandey P; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, 20 Penn St., HSF II-633, Baltimore, Maryland 21201, United States., MacKerell AD Jr; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, 20 Penn St., HSF II-633, Baltimore, Maryland 21201, United States.

المصدر: Journal of chemical information and modeling [J Chem Inf Model] 2023 Sep 25; Vol. 63 (18), pp. 5903-5915. Date of Electronic Publication: 2023 Sep 08.

نوع المنشور: Journal Article; Research Support, N.I.H., Extramural

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

مواضيع طبية MeSH: Artificial Intelligence* , Chemistry, Pharmaceutical*, Ligands ; Permeability ; Cell Membrane Permeability

المؤلفون: Zhao M; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland, USA., Kognole AA; SilcsBio LLC, Baltimore, Maryland, USA., Jo S; SilcsBio LLC, Baltimore, Maryland, USA., Tao A; SilcsBio LLC, Baltimore, Maryland, USA., Hazel A; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland, USA., MacKerell AD Jr; Computer Aided Drug Design Center, Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland, USA.

المصدر: Journal of computational chemistry [J Comput Chem] 2023 Jul 30; Vol. 44 (20), pp. 1719-1732. Date of Electronic Publication: 2023 Apr 24.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-987X (Electronic) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: PubMed not MEDLINE; MEDLINE