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Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge
(2021-07-12) López Pérez, Kenneth; De Souza Pinheiro, Sylvana; Zamora Ramírez, William J.
A multiple linear regression model called MLR-3 is used for predicting the experimental n-octanol/water partition coefficient (log PN) of 22 N-sulfonamides proposed by the organizers of the SAMPL7 blind challenge. The MLR-3 method was trained with 82 molecules including drug-like sulfonamides and small organic molecules, which resembled the main functional groups present in the challenge dataset. Our model, submitted as “TFE-MLR”, presented a root-mean-square error of 0.58 and mean absolute error of 0.41 in log P units, accomplishing the highest accuracy, among empirical methods and also in all submissions based on the ranked ones. Overall, the results support the appropriateness of multiple linear regression approach MLR-3 for computing the n-octanol/water partition coefficient in sulfonamide-bearing compounds. In this context, the outstanding performance of empirical methodologies, where 75% of the ranked submissions achieved root-mean-square errors < 1 log P units, support the suitability of these strategies for obtaining accurate and fast predictions of physicochemical properties as partition coefficients of bioorganic compounds.
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model
(2021-07-10) Viayna, Antonio; Pinheiro, Silvana De Souza; Curutchet, Carles; Luque del Villar, Francisco Javier; Zamora Ramírez, William J.
Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum solvation model has been used for the blind prediction of n-octanol/water partition coefficients and acidity constants of a set of 22 and 20 sulfonamide-containing compounds, respectively. The log P and pKa were computed using the B3LPYP/6-31G(d) parametrized version of the IEFPCM/MST model. The performance of our method for partition coefficients yielded a root-mean square error of 1.03 (log P units), placing this method among the most accurate theoretical approaches in the comparison with both globally (rank 8th) and physical (rank 2nd) methods. On the other hand, the deviation between predicted and experimental pKa values was 1.32 log units, obtaining the second best-ranked submission. Though this highlights the reliability of the IEFPCM/MST model for predicting the partitioning and the acid dissociation constant of drug-like compounds compound, the results are discussed to identify potential weaknesses and improve the performance of the method.
Phenolic assesment of Uncaria tomentosa L. (Cat’s Claw): leaves, stem, bark and wood extracts
(2015-12-18) Navarro Hoyos, Mirtha; Sánchez Patán, Fernando; Murillo Masís, Renato Miguel; Martín Álvarez, Pedro; Zamora Ramírez, William J.; Monagas, María José; Bartolomé, Begoña
The phenolic composition of extracts from Uncaria tomentosa L. from different regions of Costa Rica was studied using advanced analytical techniques such as UPLC/TQ-ESI-MS and 13C-NMR. Samples from leaves, stems, bark and wood (n = 22) were subjected to extraction to obtain phenolic and alkaloid extracts, separately. Comparatively, higher values of total phenolic content were observed for leaves, stems and bark (225–494 gallic acid equivalents/g) than for wood extracts (40–167 gallic acid equivalents/g). A total of 32 non-flavonoid and flavonoid compounds were identified in the phenolic extracts: hydroxybenzoic acids (benzoic, salicylic, 4-hydroxybenzoic, prochatechuic, gallic, syringic and vanillic acids), hydroxycinnamic acids (p-coumaric, caffeic, ferulic and isoferulic acids), flavan-3-ols monomers [(+)-catechin and (−)-epicatechin)], procyanidin dimers (B1, B2, B3, B4, B5, B7 and two other of unknown structure) and trimers (C1, T2 and one of unknown structure), flavalignans (four unknown structures pertaining to the cinchonain family) and propelargonidin dimers (four unknown structures, reported for the first time in U. tomentosa). Additionally, alkaloid extracts obtained from the plant residue after phenolic extraction exhibited a content of tetracyclic and pentacyclic alkaloids ranging between 95 and 275 mg/100 g of dry material for bark extracts, and between 30 and 704 mg/100 g for leaves extracts. In addition, a minor alkaloid was isolated and characterized, namely 18,19-dehydrocorynoxinoic acid. Our results confirmed the feasibility of U. tomentosa as a suitable raw material for obtaining phenolic- and alkaloid-rich extracts of potential interest.
Multilevel and multidimensional communications for health equity: experiences of the health equity network of the Americas [Poster]
(2023-05) Solís Calvo, Luis Fernando; Sáenz Madrigal, María del Rocío
The Health Equity Network of the Americas (HENA) is a multidisciplinary platform for research, teaching, and social action, with a diversity of strategic visions and policies at a multilevel scale for the management, exchange, and dissemination of knowledge. In 2021-2022, it was proposed to consolidate an efficient and effective communication strategy from the dimensions of coordination, and internal, external, and corporate communication. A literature review and a participatory workshop with representatives of HENAs political and strategic direction were conducted from Discussion-generating questions about the identity, contributions, audiences, key messages, channels, and feedback on which HENA will be based, in addition to documentary analysis and diagnosis of content in social networks from its launch in 2020 until the transfer and consolidation of the Technical Secretariat to the Centre for Research in Nursing and Health Care of the University of Costa Rica (CICES-UCR) in 2021. The Communications Management Strategy has allowed the continuous flow of information, dissemination of activities of interest, and scientific production. In the corporate dimension, a graphic line was generated for the design and distribution of content, firstly creating an identifier and updating advertising and digital materials. In the internal dimension, the articulated work between the political and strategical teams internally was promoted. For the external dimension, communications, and annual media plans were generated to reactivate brand positioning strategies on digital platforms, with the lunch of official chats, and social networks. Sharing knowledge for action in equity requires multilevel dissemination strategies with principles such as accessibility, feasibility, credibility, relevance, comprehensibility, and timeliness of information, targeted and adapted to audiences. HENA has managed to bring together actors for an articulated work and to position equity as an action that transcends intention, with powerful messages contextualized to priorities and experiences of the region that invite to act intersectionally, systemically, and people-centered.
Una aproximación desde el enfoque de pensamiento sistémico en la región de las Américas
(2022-11-22) Sáenz Madrigal, María del Rocío; Gómez Duarte, Ingrid; Rojas Araya, Karol; Solís Calvo, Luis Fernando; Gamboa, Verónica; Sancho Rojas, Wilmer
La Memoria del III Encuentro Regional sobre Pensamiento Sistémico en Salud en la Región de las Américas recoge el proceso de organización, desarrollo y conclusiones del evento realizado en noviembre de 2022 de manera virtual. El encuentro fue convocado por el Acelerador del Pensamiento Sistémico en Salud (SYSTAC) – Región de las Américas, con sede en Costa Rica, y reunió a investigadores, profesionales y tomadores de decisiones de distintos países. El eje central fue la construcción de sistemas de salud resilientes desde el enfoque de atención primaria en salud (APS) y pensamiento sistémico, en el marco de los aprendizajes de la pandemia por COVID-19. Se presentaron recomendaciones derivadas del Consenso Multinacional Delphi publicado en Nature, que subrayaron la necesidad de un abordaje integral, la coordinación intersectorial y la participación social.
El documento detalla la metodología del encuentro, la difusión, las ponencias y el panel de expertos, destacando los retos y oportunidades para América Latina en materia de equidad sanitaria, fortalecimiento de la APS, cobertura universal y reducción de las desigualdades. Las conclusiones enfatizan la importancia de formar un bloque regional de consenso, consolidar redes integradas de servicios de salud y articular políticas con organismos multilaterales como la OPS, la OMS y la CEPAL. Además, se plantea la necesidad de abordar temas emergentes como la migración, la comunicación social y la gobernanza sanitaria, con el fin de avanzar hacia sistemas de salud más justos, sostenibles y resilientes.