Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
Copyright policy )Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer
La cyclooxygénase-2 (COX-2) a catalysé la synthèse de la prostaglandine E2 et elle s'associe à la croissance tumorale, à l'infiltration et aux métastases dans des expériences précliniques. Les inhibiteurs connus contre la COX-2 présentent une toxicité. Par conséquent, il est intéressant de cribler les composés naturels comme les flavonoïdes contre la COX-2. L'amarrage moléculaire à l'aide de 12 flavonoïdes connus contre la COX-2 par FlexX et d'ArgusLab a été effectué. Tous les composés ont montré une énergie de liaison favorable de >-10 KJ/mol dans FlexX et > -8 kcal/mol dans ArgusLab. Cependant, ces données nécessitent une vérification in vitro et in vivo pour un examen plus approfondi.
La ciclooxigenasa-2 (COX-2) catalizó la síntesis de prostaglandina E2 y se asocia con el crecimiento tumoral, la infiltración y la metástasis en experimentos preclínicos. Los inhibidores conocidos contra la COX-2 presentan toxicidad. Por lo tanto, es de interés examinar compuestos naturales como los flavonoides contra la COX-2. Se realizó el acoplamiento molecular utilizando 12 flavonoides conocidos contra COX-2 por FlexX y de ArgusLab. Todos los compuestos mostraron una energía de unión favorable de >-10 KJ/mol en FlexX y > -8 kcal/mol en ArgusLab. Sin embargo, estos datos requieren verificación in vitro e in vivo para su posterior consideración.
Cyclooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Molecular docking using 12 known flavanoids against COX-2 by FlexX and of ArgusLab were performed. All compounds showed a favourable binding energy of >-10 KJ/mol in FlexX and > -8 kcal/mol in ArgusLab. However, this data requires in vitro and in vivo verification for further consideration.
حفز Cyclooxygenase -2 (COX -2) تخليق البروستاجلاندين E2 ويرتبط بنمو الورم والتسلل والانبثاث في التجارب قبل السريرية. تُظهر المثبطات المعروفة ضد COX -2 سمية. لذلك، من المهم فحص المركبات الطبيعية مثل الفلافانويدات ضد COX -2. تم إجراء الالتحام الجزيئي باستخدام 12 فلافانويد معروف ضد COX -2 بواسطة FlexX و ArgusLab. أظهرت جميع المركبات طاقة ربط مواتية >-10 كيلو جول/مول في FlexX و > -8 كيلو كالوري/مول في ArgusLab. ومع ذلك، تتطلب هذه البيانات التحقق في المختبر وفي الجسم الحي لمزيد من الدراسة.
- Square Hospitals Bangladesh
- UNSW Sydney Australia
- University of Chittagong Bangladesh
- BGC Trust University Bangladesh Bangladesh
- Bangladesh Council of Scientific and Industrial Research Bangladesh
Prostaglandin E2, Docking (animal), 610, Cyclooxygenase-2 Inhibitors in Inflammation and Cancer, Nursing, FOS: Health sciences, FlexX, Biochemistry, Computational biology, 3102 Bioinformatics and Computational Biology, Context (archaeology), FOS: Chemical sciences, Biochemistry, Genetics and Molecular Biology, Health Sciences, In vivo, Genetics, Cyclooxygenase-2 Inhibitors, anzsrc-for: 31 Biological Sciences, Biology, Heterocyclic Compounds for Drug Discovery, Cancer, Flavonoids, Pharmacology, Organic Chemistry, Life Sciences, Paleontology, COX-2, Hypothesis, 540, ArgusLab, Cyclooxygenase, Chemistry, Enzyme, FOS: Biological sciences, anzsrc-for: 0601 Biochemistry and Cell Biology, Physical Sciences, Medicine, anzsrc-for: 3102 Bioinformatics and Computational Biology, Mechanisms of Estrogen Receptor Signaling, 31 Biological Sciences, Biotechnology
Prostaglandin E2, Docking (animal), 610, Cyclooxygenase-2 Inhibitors in Inflammation and Cancer, Nursing, FOS: Health sciences, FlexX, Biochemistry, Computational biology, 3102 Bioinformatics and Computational Biology, Context (archaeology), FOS: Chemical sciences, Biochemistry, Genetics and Molecular Biology, Health Sciences, In vivo, Genetics, Cyclooxygenase-2 Inhibitors, anzsrc-for: 31 Biological Sciences, Biology, Heterocyclic Compounds for Drug Discovery, Cancer, Flavonoids, Pharmacology, Organic Chemistry, Life Sciences, Paleontology, COX-2, Hypothesis, 540, ArgusLab, Cyclooxygenase, Chemistry, Enzyme, FOS: Biological sciences, anzsrc-for: 0601 Biochemistry and Cell Biology, Physical Sciences, Medicine, anzsrc-for: 3102 Bioinformatics and Computational Biology, Mechanisms of Estrogen Receptor Signaling, 31 Biological Sciences, Biotechnology
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