{"id":39457,"date":"2020-04-11T04:30:58","date_gmt":"2020-04-11T02:30:58","guid":{"rendered":"https:\/\/naturopatiadigital.eu\/?p=39457"},"modified":"2020-04-11T04:30:58","modified_gmt":"2020-04-11T02:30:58","slug":"39457","status":"publish","type":"post","link":"https:\/\/rina.naturopatiadigital.eu\/?p=39457","title":{"rendered":"\u00c1rea de conocimiento: Naturopat\u00eda Experimental: Sustancias Bioactivas: \u00abLa amentoflavona y sus derivados como nuevos inhibidores naturales de la catepsina B humana\u00bb"},"content":{"rendered":"<p><a href=\"https:\/\/1.bp.blogspot.com\/-BVZcm3Y0yfc\/XpN-vsA-3uI\/AAAAAAAAcEA\/R8brwvMnaLQ9M5XXH3xPteKAT1XoqiR0ACLcBGAsYHQ\/s1600\/Bioorganic_medicinal_chemistry.jpg\"><img decoding=\"async\" class=\"alignleft\" src=\"https:\/\/1.bp.blogspot.com\/-BVZcm3Y0yfc\/XpN-vsA-3uI\/AAAAAAAAcEA\/R8brwvMnaLQ9M5XXH3xPteKAT1XoqiR0ACLcBGAsYHQ\/s1600\/Bioorganic_medicinal_chemistry.jpg\" border=\"0\" data-original-width=\"194\" data-original-height=\"259\" \/><\/a>Pan, X., Tan, N., Zeng, G., Zhang, Y., &amp; Jia, R. (2005).\u00a0<a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0968089605005249?via%3Dihub\">Amentoflavone and itsderivatives as novel natural inhibitors of human Cathepsin B<\/a>.\u00a0<i>Bioorganic &amp; medicinal chemistry<\/i>, 13(20), 5819-5825.<\/p>\n<p>FONDO: La catepsina B (CatB) es miembro de la superfamilia de las ciste\u00edna proteasas de papa\u00edna y se ha implicado en la patolog\u00eda de numerosas enfermedades, incluidas la artritis y el c\u00e1ncer. La amentoflavona se encuentra en varias plantas con propiedades medicinales, como Ginkgo biloba e Hypericum perforatum (hierba de San Juan).\u00a0<\/p>\n<p>OBJETIVO: Aqu\u00ed, informamos la relaci\u00f3n estructura-actividad (SAR) y el mecanismo de uni\u00f3n de tres biflavonas, amentoflavona (AMF1), 4 \u2034-metilamento de lalavona (AMF2) y 7 \u2033, 4 \u2034 -dimetilamentoflavona (AMF3), aislado de Taxodium mucronatum por nosotros como nuevos inhibidores naturales de CatB humano con fuertes actividades inhibidoras en IC 50 valores de 1,75, 1,68 y 0,55 \u03bcM, respectivamente.\u00a0<\/p>\n<p>M\u00c9TODO: El m\u00e9todo de la teor\u00eda funcional de la densidad (DFT) se aplic\u00f3 para optimizar las estructuras geom\u00e9tricas de AMF1, AMF2 y AMF3 en el nivel B3LYP \/ 6-31G *. FlexX fue explorado para acoplar las tres biflavonas a los sitios de uni\u00f3n de CatB, y para comprender mejor las interacciones vitales entre estas biflavonas y CatB. Una buena correlaci\u00f3n entre los descriptores cu\u00e1nticos calculados y las actividades inhibitorias experimentales sugiri\u00f3 que el modelo cu\u00e1ntico de estos inhibidores potenciales es confiable. A trav\u00e9s del an\u00e1lisis de geometr\u00eda y estructura electr\u00f3nica de los AMF, se observ\u00f3 que el CH 3El sustituto en las posiciones de 7 \u2033 y 4 \u2034 no podr\u00eda variar significativamente la diferencia en la estructura de la geometr\u00eda, pero aumentar\u00eda la densidad electr\u00f3nica del anillo A, la energ\u00eda HOMO, la propiedad hidrof\u00f3bica y mejorar\u00eda la actividad inhibitoria.\u00a0<\/p>\n<p>RESULTADOS: El an\u00e1lisis estructural y energ\u00e9tico de los complejos AMF y AMF-CatB mostr\u00f3 que el sitio donador de electrones es el anillo A, que muestra la distribuci\u00f3n de energ\u00eda HOMO m\u00e1s alta, y el sitio receptor de electrones es el anillo F, que muestra la energ\u00eda LUMO m\u00e1s alta distribuci\u00f3n en AMF y la interacci\u00f3n \u03c0 &#8211; \u03c0 entre el anillo A y el residuo Trp221, dos enlaces de hidr\u00f3geno (O5 y Trp221; O4 y Gln23), interacci\u00f3n hidrof\u00f3bica entre el anillo C y el residuo Cys29 y CH 3los sustitutos a 7 \u2033 y 4 \u2034 podr\u00edan desempe\u00f1ar un papel crucial en la inhibici\u00f3n de los AMF en CatB.\u00a0<\/p>\n<p>CONCLUSI\u00d3N: Los resultados indicaron que los AMF son nuevos inhibidores reversibles naturales que ser\u00edan \u00fatiles para desarrollar inhibidores potentes de CatB.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Pan, X., Tan, N., Zeng, G., Zhang, Y., &amp; Jia, R. (2005).\u00a0Amentoflavone and itsderivatives as novel natural inhibitors of human Cathepsin B.\u00a0Bioorganic &amp; medicinal chemistry, 13(20), 5819-5825. FONDO: La catepsina B (CatB) es miembro de la superfamilia de las ciste\u00edna proteasas de papa\u00edna y se ha implicado en la patolog\u00eda de numerosas enfermedades, incluidas la [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[8],"tags":[],"class_list":["post-39457","post","type-post","status-publish","format-standard","hentry","category-sustancias-bioactivas"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v21.8 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>\u00c1rea de conocimiento: Naturopat\u00eda Experimental: Sustancias Bioactivas: &quot;La amentoflavona y sus derivados como nuevos inhibidores naturales de la catepsina B humana&quot; -<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/rina.naturopatiadigital.eu\/?p=39457\" \/>\n<meta property=\"og:locale\" content=\"es_ES\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"\u00c1rea de conocimiento: Naturopat\u00eda Experimental: Sustancias Bioactivas: &quot;La amentoflavona y sus derivados como nuevos inhibidores naturales de la catepsina B humana&quot; -\" \/>\n<meta property=\"og:description\" content=\"Pan, X., Tan, N., Zeng, G., Zhang, Y., &amp; Jia, R. 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FONDO: La catepsina B (CatB) es miembro de la superfamilia de las ciste\u00edna proteasas de papa\u00edna y se ha implicado en la patolog\u00eda de numerosas enfermedades, incluidas la [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/rina.naturopatiadigital.eu\/?p=39457\" \/>\n<meta property=\"article:published_time\" content=\"2020-04-11T02:30:58+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/1.bp.blogspot.com\/-BVZcm3Y0yfc\/XpN-vsA-3uI\/AAAAAAAAcEA\/R8brwvMnaLQ9M5XXH3xPteKAT1XoqiR0ACLcBGAsYHQ\/s1600\/Bioorganic_medicinal_chemistry.jpg\" \/>\n<meta name=\"author\" content=\"admin\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Escrito por\" \/>\n\t<meta name=\"twitter:data1\" content=\"admin\" \/>\n\t<meta name=\"twitter:label2\" content=\"Tiempo de lectura\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutos\" \/>\n<script type=\"application\/ld+json\" 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