نتائج البحث - "CoMFA"

1

Academic Journal

Estudio de relación estructura química actividad antimalárica de compuestos quinoidales obtenidos por síntesis

المؤلفون: Caro, D., Flores, M., Gaitán, R., Martínez, E., Baldiris, R., Vivas-Reyes, R.

المصدر: Afinidad. Revista de química teórica y aplicada; Vol. 74, Núm. 579 (2017)
Afinidad; Vol. 74, Núm. 579 (2017)

مصطلحات موضوعية: 3D-QSAR, CoMFA, CoMSIA, malaria, moléculas quinoidales

وصف الملف: application/pdf

Relation: https://www.raco.cat/index.php/afinidad/article/view/328475/419081

URL الوصول: https://www.raco.cat/index.php/afinidad/article/view/328475

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2

Academic Journal

Computational integration for antifungal 1,2,4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and retrosynthesis studies

المؤلفون: Soukaina Bouamrane, Ayoub Khaldan, Marwa Alaqarbeh, Abdelouahid Sbai, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine, Hamid Maghat

المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100502- (2024)

مصطلحات موضوعية: CoMFA, CoMSIA, HQSAR, Lipinski's rule, Protein–ligand interaction, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S266702242400046X; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/ed52f1aba3dd48468596591a87199319

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3

Academic Journal

Hybrid 2D/3D-quantitative structure–activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides

المؤلفون: Qingguo Yan, Fangfang Wang, Bo Zhou, Xiangna Lin

المصدر: Amino Acids, Vol 56, Iss 1, Pp 1-20 (2024)

مصطلحات موضوعية: CoMFA, CoMSIA, Multiple linear regression, Partial least squares regression, Support vector regression, Biochemistry, QD415-436, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1438-2199

URL الوصول: https://doaj.org/article/5bb60faaaf25487daeb063f99963c74f

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4

Academic Journal

Combining QSAR techniques, molecular docking, and molecular dynamics simulations to explore anti-tumor inhibitors targeting Focal Adhesion Kinase

المؤلفون: Yuan Liu, Jian-Bo Tong, Peng Gao, Xuan-lu Fan, Xue-chun Xiao, Yi-chaung Xing

مصطلحات موضوعية: Biochemistry, Molecular Biology, Pharmacology, Cancer, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Focal adhesion kinase inhibitor, HQSAR, Topomer CoMFA, molecular docking, molecular dynamics, aDMET

Relation: https://figshare.com/articles/journal_contribution/Combining_QSAR_techniques_molecular_docking_and_molecular_dynamics_simulations_to_explore_anti-tumor_inhibitors_targeting_Focal_Adhesion_Kinase/24941413

الاتاحة: https://doi.org/10.6084/m9.figshare.24941413.v1
https://figshare.com/articles/journal_contribution/Combining_QSAR_techniques_molecular_docking_and_molecular_dynamics_simulations_to_explore_anti-tumor_inhibitors_targeting_Focal_Adhesion_Kinase/24941413

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5

Academic Journal

3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors

المؤلفون: Yifan Wang, Shunjiang Jia, Fan Wang, Ruizhe Jiang, Xiaodan Yin, Shuo Wang, Ruyi Jin, Hui Guo, Yuping Tang, Yuwei Wang

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 13, p 7434 (2024)

مصطلحات موضوعية: IDH1, CoMFA, CoMSIA, scaffold hopping, molecular dynamics simulations, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/13/7434; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/cfa6ecbd77384d358ca70cead9ed5a48

الاتاحة: https://doi.org/10.3390/ijms25137434
https://doaj.org/article/cfa6ecbd77384d358ca70cead9ed5a48

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6

Academic Journal

Ligand-Based Design of Novel Quinoline Derivatives as Potential Anticancer Agents: An In-Silico Virtual Screening Approach

المؤلفون: Khaoula Mkhayar, Ossama Daoui, Rachid Haloui, Kaouakeb Elkhattabi, Abdelmoula Elabbouchi, Samir Chtita, Abdelouahid Samadi, Souad Elkhattabi

المصدر: Molecules, Vol 29, Iss 2, p 426 (2024)

مصطلحات موضوعية: quinoline, anti-gastric cancer, 3D-QSAR, CoMFA, POM, ADME-Tox, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/29/2/426; https://doaj.org/toc/1420-3049; https://doaj.org/article/fbaec9c3b7d44b16ae46aa631082407a

الاتاحة: https://doi.org/10.3390/molecules29020426
https://doaj.org/article/fbaec9c3b7d44b16ae46aa631082407a

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7

Academic Journal

Design of benzimidazoles, benzoxazoles, benzothiazoles and thiazolopyridines as leukotriene A4 hydrolase inhibitors through 3D-QSAR, docking and molecular dynamics

المؤلفون: Lorca Marcos, Faúndez Mario, Pessoa-Mahana David C., Recabarren-Gajardo Gonzalo, Diethelm-Varela Benjamin, Millán Daniela, Celik Ismail, Mellado Marco, Araque Ileana, Mella Jaime, Romero-Parra Javier

المصدر: Journal of the Serbian Chemical Society, Vol 88, Iss 1, Pp 25-39 (2023)

مصطلحات موضوعية: comfa, comsia, binding free energy calculation, cadd, inflamemation, allergy, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

URL الوصول: https://doaj.org/article/6e6af4135346410895102f6ad764fc83

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8

Academic Journal

Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease

المؤلفون: Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, Gideon Adamu Shallangwa, Fatma Hilal Yagin, Nagwan Abdel Samee, Noha F. Mahmoud

المصدر: Frontiers in Molecular Biosciences, Vol 10 (2023)

مصطلحات موضوعية: autoimmune disorder, type 1 diabetes, rheumatoid arthritis, SARS-CoV-2, CoMFA, docking, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fmolb.2023.1254230/full; https://doaj.org/toc/2296-889X

URL الوصول: https://doaj.org/article/f3514e3f383f41f5982a5a9da53f7e7f

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9

Academic Journal

3d qsar analysis of flavones as antidiabetic agents

المؤلفون: Sainy, Navin^{1, 1}, Dubey, Nidhi¹, Sharma, Rajesh¹, Dubey, Nitin², Sainy, Jitendra¹

المصدر: Research Journal of Pharmacy and Technology 15(4):1689-1695. 2022

10

Academic Journal

3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors

المؤلفون: Hou Jing-Xuan, Gu Qing-Shan, Shi Mei-Qi, Gao Hui, Lu Zheng, Wu Qing-Kun

المصدر: Journal of the Serbian Chemical Society, Vol 87, Iss 12, Pp 1381-1393 (2022)

مصطلحات موضوعية: cancer, comfa, comsia, computational drug design, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/0352-5139; https://doaj.org/toc/1820-7421

URL الوصول: https://doaj.org/article/d6688330b7a34e658b779c3e4b1c5725

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11

Academic Journal

Present and future heat stress of preschoolers in five Swedish cities

المؤلفون: Nils Wallenberg, David Rayner, Fredrik Lindberg, Sofia Thorsson

المصدر: Climate Risk Management, Vol 40, Iss , Pp 100508- (2023)

مصطلحات موضوعية: Thermal comfort, Children, SOLWEIG, COMFA, PET, UTCI, Meteorology. Climatology, QC851-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2212096323000347; https://doaj.org/toc/2212-0963

URL الوصول: https://doaj.org/article/2d8aa6bf941c4924880bbe04715482b0

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12

Academic Journal

Structural Insights on Hyp-Gly-Containing Peptides as Antiplatelet Compounds through Topomer CoMFA and CoMSIA Analysis

المؤلفون: Yijie Yang, Qi Tian, Shiming Li, Bo Li

المصدر: Foods; Volume 12; Issue 4; Pages: 777

مصطلحات موضوعية: antiplatelet, collagen peptide, thrombosis, QSAR, Topomer CoMFA, CoMSIA

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Food Nutrition; https://dx.doi.org/10.3390/foods12040777

الاتاحة: https://doi.org/10.3390/foods12040777

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13

Academic Journal

Comparative Molecular Field Analysis (CoMFA), Molecular 1 Docking And ADMET Study on Thiazolidine-4-carboxylic acid 2 Derivatives as New Neuraminidase Inhibitors

المؤلفون: Bourougaa, Lotfi, Ouassaf, Mebarka, Khan, Shafi Ullah

المصدر: Acta Chimica Slovenica; Vol. 70 No. 3 (2023): Acsi; 333-344 ; 1580-3155 ; 1318-0207

مصطلحات موضوعية: thiazolidine-4-carboxylic acid, Neuraminidase, influenza, 3D QSAR, CoMFA, 29 Molecular Docking, ADMET study

وصف الملف: application/pdf

Relation: https://acsi-journal.eu/index.php/ACSi/article/view/8111/9976; https://acsi-journal.eu/index.php/ACSi/article/view/8111/9977; https://acsi-journal.eu/index.php/ACSi/article/view/8111

الاتاحة: https://acsi-journal.eu/index.php/ACSi/article/view/8111

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14

Academic Journal

Manifest Heritages of Family and Nation: Embodying “All the Ancestors” in Guyanese Komfa

المؤلفون: Peretz, Jeremy Jacob

المصدر: Journal of Africana Religions, 2020 Jul . 8(2), 232-265.

URL الوصول: https://www.jstor.org/stable/10.5325/jafrireli.8.2.0232

15

Academic Journal

Combined computational approaches for developing new anti-Alzheimer drug candidates: 3D-QSAR, molecular docking and molecular dynamics studies of liquiritigenin derivatives

المؤلفون: Hassan Nour, Ossama Daoui, Oussama Abchir, Souad ElKhattabi, Salah Belaidi, Samir Chtita

المصدر: Heliyon, Vol 8, Iss 12, Pp e11991- (2022)

مصطلحات موضوعية: Alzheimer's disease, Butyrylcholinesterase, Liquiritigenin, CoMFA, CoMISA, Molecular docking, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844022032790; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/f7cfc66002624ce0878994a7975d772a

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16

Academic Journal

QSAR Studies, Synthesis, and Biological Evaluation of New Pyrimido-Isoquinolin-Quinone Derivatives against Methicillin-Resistant Staphylococcus aureus

المؤلفون: Juan Andrades-Lagos, Javier Campanini-Salinas, Gianfranco Sabadini, Victor Andrade, Jaime Mella, David Vásquez-Velásquez

المصدر: Pharmaceuticals, Vol 16, Iss 11, p 1621 (2023)

مصطلحات موضوعية: antibacterial agents, drug discovery, quinone antibiotics, structure-activity relationships, 3D-QSAR, CoMFA, Medicine, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1424-8247/16/11/1621; https://doaj.org/toc/1424-8247

URL الوصول: https://doaj.org/article/75359a3bdc5a46348b44f4f6f7d7e1ca

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17

Academic Journal

3D-QSAR and Docking Studies on Pyrimidine Derivatives of Second-Generation ALK Inhibitors

المؤلفون: Gang-Long Jiang, Lian-Hua Song, Yong-Fu Qiu, Yu Liu

المصدر: Pharmaceutical Fronts, Vol 04, Iss 03, Pp e136-e150 (2022)

مصطلحات موضوعية: 3d-qsar, docking, second-generation alk inhibitors, comfa, comsia, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2628-5088; https://doaj.org/toc/2628-5096

URL الوصول: https://doaj.org/article/ca6dc60993134d31a8dce22aa21614d8

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18

Academic Journal

Studies on the antibacterial activities and molecular mechanism of GyrB inhibitors by 3D-QSAR, molecular docking and molecular dynamics simulation

المؤلفون: Fangfang Wang, Wei Yang, Bo Zhou

المصدر: Arabian Journal of Chemistry, Vol 15, Iss 6, Pp 103872- (2022)

مصطلحات موضوعية: GyrB, CoMFA, CoMSIA, Molecular docking, Molecular dynamics, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1878535222001885; https://doaj.org/toc/1878-5352

URL الوصول: https://doaj.org/article/79161ea5714b46268b1caad018a016f6

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19

Academic Journal

CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

المؤلفون: Isman Kurniawan, Muhammad Salman Fareza, Ponco Iswanto

المصدر: Indonesian Journal of Chemistry, Vol 21, Iss 1, Pp 66-76 (2020)

مصطلحات موضوعية: malaria, cycloguanil, comfa, molecular docking, molecular dynamics, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://jurnal.ugm.ac.id/ijc/article/view/52388; https://doaj.org/toc/1411-9420; https://doaj.org/toc/2460-1578

URL الوصول: https://doaj.org/article/1220470c3ccd4ae295d5dcc241042823

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20

Academic Journal

Structure-based simulated scanning of rheumatoid arthritis inhibitors: 2D-QSAR, 3D-QSAR, docking, molecular dynamics simulation, and lipophilicity indices calculation

المؤلفون: Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, Gideon Adamu Shallangwa

المصدر: Scientific African, Vol 15, Iss , Pp e01088- (2022)

مصطلحات موضوعية: Rheumatoid arthritis, QSAR, CoMFA, Docking, MD simulations, ADME, Science

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2468227621003896; https://doaj.org/toc/2468-2276

URL الوصول: https://doaj.org/article/46b75bc43c8346719d18040de6e61a2e

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