المؤلفون: Billones JB, Carrillo MCO, Organo VG, Sy JBA, Clavio NAB, Macalino SJY, Emnacen IA, Lee AP, Ko PKL, Concepcion GP

المصدر: Drug Design, Development and Therapy, Vol Volume11, Pp 563-574 (2017)

مصطلحات موضوعية: Mycobacterium tuberculosis, virtual screening, molecular docking, in silico ADMET, BioA, acetimidic acid, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: https://www.dovepress.com/in-silico-discovery-and-in-vitro-activity-of-inhibitors-against-mycoba-peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881

URL الوصول: https://doaj.org/article/b87d767b262a4aef97f7ab86600776c0

المؤلفون: Billones JB, Carrillo MCO, Organo VG, Macalino SJY, Sy JBA, Emnacen IA, Clavio NAB, Concepcion GP

المصدر: Drug Design, Development and Therapy, Vol 2016, Iss Issue 1, Pp 1147-1157 (2016)

مصطلحات موضوعية: Anti-tuberculosis drug discovery, virtual screening, docking, D-transpeptidase 2, triazolyl aniline, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: https://www.dovepress.com/toward-antituberculosis-drugs-in-silico-screening-of-synthetic-compoun-peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881

URL الوصول: https://doaj.org/article/be7a5da4d6f045c885194a9906110fe7

المؤلفون: Duay SS; Department of Chemistry, De La Salle University, Manila 0922, Philippines., Yap RCY; Department of Chemistry, De La Salle University, Manila 0922, Philippines., Gaitano AL 3rd; Chemistry Department, Adamson University, Manila 1000, Philippines., Santos JAA; Chemistry Department, Adamson University, Manila 1000, Philippines., Macalino SJY; Department of Chemistry, De La Salle University, Manila 0922, Philippines.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2023 May 26; Vol. 24 (11). Date of Electronic Publication: 2023 May 26.

نوع المنشور: Journal Article; Review

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

مواضيع طبية MeSH: Antimalarials*/pharmacology , Antimalarials*/therapeutic use , Malaria*/drug therapy, Animals ; Molecular Dynamics Simulation ; Drug Discovery/methods ; Quantitative Structure-Activity Relationship ; Molecular Docking Simulation

المؤلفون: Cheng AJT; Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, 1000, Manila, Philippines., Macalino SJY; Department of Chemistry, De La Salle University, 2401 Taft Avenue, 0992, Manila, Philippines. stephani.macalino@dlsu.edu.ph., Billones JB; Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, 1000, Manila, Philippines., Balolong MP; Department of Biology, College of Arts and Sciences, University of the Philippines Manila, 1000, Manila, Philippines., Murao LAE; Department of Biological Sciences and Environmental Studies, College of Science and Mathematics, University of the Philippines Mindanao, 8000, Tugbok, Davao City, Davao del Sur, Philippines., Carrillo MCO; Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, 1000, Manila, Philippines. mtobrerocarrillo@up.edu.ph.

المصدر: Journal of molecular modeling [J Mol Model] 2022 Oct 07; Vol. 28 (11), pp. 345. Date of Electronic Publication: 2022 Oct 07.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: MEDLINE

مواضيع طبية MeSH: Biological Products*/pharmacology , COVID-19 Drug Treatment*, Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Coronavirus 3C Proteases ; Cysteine Endopeptidases/chemistry ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Philippines ; Protease Inhibitors/chemistry ; SARS-CoV-2 ; Viral Nonstructural Proteins

المؤلفون: Song HE; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Lee Y; Global AI Drug Discovery Center, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, Republic of Korea.; College of Pharmacy, Chung-Ang University, Seoul 06974, Republic of Korea., Kim E; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Cho CY; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Jung O; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Lee D; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Lee EG; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Nam SH; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Kang M; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Macalino SJY; Global AI Drug Discovery Center, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, Republic of Korea., Kim JE; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Jung JW; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Interdisciplinary Program in Genetic Engineering, Seoul National University, Seoul 08826, Republic of Korea., Kwon SW; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea., Choi S; Global AI Drug Discovery Center, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, Republic of Korea., Lee JW; Department of Pharmacy, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.; Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea.; Interdisciplinary Program in Genetic Engineering, Seoul National University, Seoul 08826, Republic of Korea.

المصدر: Theranostics [Theranostics] 2021 Jul 06; Vol. 11 (16), pp. 8092-8111. Date of Electronic Publication: 2021 Jul 06 (Print Publication: 2021).

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Ivyspring International Publisher Country of Publication: Australia NLM ID: 101552395 Publication Model: eCollection Cited Medium: Internet ISSN: 1838-7640 (Electronic) Linking ISSN: 18387640 NLM ISO Abbreviation: Theranostics Subsets: MEDLINE

مواضيع طبية MeSH: CSK Tyrosine-Protein Kinase/*metabolism , Carcinoma, Hepatocellular/*metabolism , Membrane Proteins/*metabolism, CSK Tyrosine-Protein Kinase/genetics ; Carcinoma, Hepatocellular/genetics ; Carcinoma, Hepatocellular/pathology ; Cell Line, Tumor ; Cell Movement/physiology ; Genes, src/genetics ; Genes, src/physiology ; Humans ; Liver Neoplasms/genetics ; Liver Neoplasms/metabolism ; Liver Neoplasms/pathology ; Membrane Proteins/genetics ; Membrane Proteins/physiology ; Peptides/metabolism ; Phosphorylation ; Protein-Tyrosine Kinases/metabolism ; Signal Transduction ; Tetraspanins/genetics ; Tetraspanins/metabolism

المؤلفون: Jadav SS; CSIR-Indian Institute of Chemical Technology, Tarnaka, Uppal Road, Hyderabad, 500007, India. surenderjs@gmail.com.; Center for Molecular Cancer Research (CMCR), Vishnu Institute of Pharmaceutical Education and Research (VIPER), Narsapur, Medak, 502313, India. surenderjs@gmail.com., Macalino SJY; Chemistry Department, De La Salle University, 2401 Taft Avenue, 0992, Manila, Philippines., Alluri R; Center for Molecular Cancer Research (CMCR), Vishnu Institute of Pharmaceutical Education and Research (VIPER), Narsapur, Medak, 502313, India.

المصدر: Journal of molecular modeling [J Mol Model] 2020 Jul 16; Vol. 26 (8), pp. 207. Date of Electronic Publication: 2020 Jul 16.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: PubMed not MEDLINE; MEDLINE

المؤلفون: Macalino SJY; Chemistry Department, De La Salle University, 2401 Taft Avenue, Manila 0992, Philippines.; OVPAA-EIDR Program, 'Computer-Aided Discovery of Compounds for the Treatment of Tuberculosis in the Philippines', Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila 1000, Philippines., Billones JB; OVPAA-EIDR Program, 'Computer-Aided Discovery of Compounds for the Treatment of Tuberculosis in the Philippines', Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila 1000, Philippines., Organo VG; OVPAA-EIDR Program, 'Computer-Aided Discovery of Compounds for the Treatment of Tuberculosis in the Philippines', Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila 1000, Philippines., Carrillo MCO; OVPAA-EIDR Program, 'Computer-Aided Discovery of Compounds for the Treatment of Tuberculosis in the Philippines', Department of Physical Sciences and Mathematics, College of Arts and Sciences, University of the Philippines Manila, Manila 1000, Philippines.

المصدر: Molecules (Basel, Switzerland) [Molecules] 2020 Feb 04; Vol. 25 (3). Date of Electronic Publication: 2020 Feb 04.

نوع المنشور: Journal Article; Review

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

مواضيع طبية MeSH: Drug Design*, Antitubercular Agents/*pharmacology , Drug Discovery/*methods , Extensively Drug-Resistant Tuberculosis/*drug therapy , Mycobacterium tuberculosis/*drug effects , Tuberculosis, Pulmonary/*drug therapy, Density Functional Theory ; Drug Resistance, Bacterial ; Humans ; Machine Learning ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Quantitative Structure-Activity Relationship

المؤلفون: Hoang VH; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy , Seoul National University , Seoul 08826 , Republic of Korea., Ngo VTH; Laboratory of Theoretical and Computational Biophysics & Faculty of Pharmacy , Ton Duc Thang University , Ho Chi Minh City 75307 , Vietnam., Cui M; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences , Ewha Womans University , Seoul 03760 , Republic of Korea., Manh NV; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy , Seoul National University , Seoul 08826 , Republic of Korea., Tran PT; Department of Pharmaceutical Chemistry , Hanoi University of Pharmacy , Hanoi 10000 , Vietnam., Ann J; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy , Seoul National University , Seoul 08826 , Republic of Korea., Ha HJ; Medifron DBT , Sandanro 349 , Danwon-Gu, Ansan-City , Gyeonggi-Do 15426 , Republic of Korea., Kim H; Medifron DBT , Sandanro 349 , Danwon-Gu, Ansan-City , Gyeonggi-Do 15426 , Republic of Korea., Choi K; Medifron DBT , Sandanro 349 , Danwon-Gu, Ansan-City , Gyeonggi-Do 15426 , Republic of Korea., Kim YH; Medifron DBT , Sandanro 349 , Danwon-Gu, Ansan-City , Gyeonggi-Do 15426 , Republic of Korea., Chang H; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences , Ewha Womans University , Seoul 03760 , Republic of Korea., Macalino SJY; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences , Ewha Womans University , Seoul 03760 , Republic of Korea., Lee J; Department of Global Medical Science , Sungshin University , Seoul 01133 , Republic of Korea., Choi S; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences , Ewha Womans University , Seoul 03760 , Republic of Korea., Lee J; Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy , Seoul National University , Seoul 08826 , Republic of Korea.

المصدر: Journal of medicinal chemistry [J Med Chem] 2019 Sep 12; Vol. 62 (17), pp. 8011-8027. Date of Electronic Publication: 2019 Aug 27.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

مواضيع طبية MeSH: Drug Discovery*, Alzheimer Disease/*drug therapy , Aminoacyltransferases/*antagonists & inhibitors , Anti-Anxiety Agents/*pharmacology , Enzyme Inhibitors/*pharmacology, Alzheimer Disease/metabolism ; Aminoacyltransferases/metabolism ; Animals ; Anti-Anxiety Agents/chemical synthesis ; Anti-Anxiety Agents/chemistry ; Cell Line ; Cell Survival/drug effects ; Disease Models, Animal ; Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Humans ; Mice ; Mice, Inbred ICR ; Molecular Structure ; Quantum Theory ; Structure-Activity Relationship

المؤلفون: Jung JW; Interdisciplinary Program in Genetic Engineering, Seoul National University, Seoul 08826, South Korea., Macalino SJY; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, South Korea., Cui M; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, South Korea., Kim JE; Department of Pharmacy, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, South Korea., Kim HJ; Department of Pharmacy, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, South Korea., Song DG; Department of Pharmacy, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, South Korea; Systems Biotechnology Research Center, Korea Institute of Science and Technology (KIST), Gangneung-si, Gangwon-do 25451, South Korea., Nam SH; Department of Pharmacy, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, South Korea., Kim S; Immunotherapy Convergence Research Center, Korea Research Institute of Bioscience and Biotechnology, Daejon 34141, Republic of Korea., Choi S; National Leading Research Laboratory of Molecular Modeling & Drug Design, College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul 03760, South Korea. Electronic address: sunchoi@ewha.ac.kr., Lee JW; Interdisciplinary Program in Genetic Engineering, Seoul National University, Seoul 08826, South Korea; Department of Pharmacy, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, South Korea. Electronic address: jwl@snu.ac.kr.

المصدر: Cell metabolism [Cell Metab] 2019 Jun 04; Vol. 29 (6), pp. 1306-1319.e7. Date of Electronic Publication: 2019 Apr 04.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't

بيانات الدورية: Publisher: Cell Press Country of Publication: United States NLM ID: 101233170 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1932-7420 (Electronic) Linking ISSN: 15504131 NLM ISO Abbreviation: Cell Metab Subsets: MEDLINE

مواضيع طبية MeSH: Arginine/*metabolism , Mechanistic Target of Rapamycin Complex 1/*metabolism , Membrane Proteins/*physiology, Animals ; Arginine/chemistry ; Biological Transport ; Cells, Cultured ; HEK293 Cells ; Hep G2 Cells ; Humans ; Mechanistic Target of Rapamycin Complex 1/chemistry ; Membrane Proteins/chemistry ; Membrane Proteins/genetics ; Mice ; Mice, Inbred C57BL ; Mice, Knockout ; Models, Molecular ; Molecular Docking Simulation ; Protein Structure, Quaternary ; Signal Transduction/genetics

المؤلفون: Lee Y; College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, 03760, Republic of Korea., Lazim R; College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, 03760, Republic of Korea., Macalino SJY; College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, 03760, Republic of Korea., Choi S; College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Seoul, 03760, Republic of Korea. Electronic address: sunchoi@ewha.ac.kr.

المصدر: Current opinion in structural biology [Curr Opin Struct Biol] 2019 Apr; Vol. 55, pp. 147-153. Date of Electronic Publication: 2019 May 16.

نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't; Review

بيانات الدورية: Publisher: Elsevier Science Country of Publication: England NLM ID: 9107784 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-033X (Electronic) Linking ISSN: 0959440X NLM ISO Abbreviation: Curr Opin Struct Biol Subsets: MEDLINE

مواضيع طبية MeSH: Receptors, G-Protein-Coupled/*chemistry, Allosteric Site ; Drug Design ; Drug Discovery ; Humans ; Ligands ; Molecular Docking Simulation/methods ; Molecular Dynamics Simulation ; Protein Conformation