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Insights into the binding interactions of Macitentan to bovine serum Albumin: A Spectroscopic, electrochemical and computational study

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Journal of Molecular Liquids 2025年 429卷

作者： Sadak, Selenay Dindar, Çiğdem Kanbeş Kabir, Md.Zahirul Rehman, Fazal Mohamad, Saharuddin B. Yildirim, Sercan Uslu, Bengi Ankara University Faculty of Pharmacy Department of Analytical Chemistry Ankara06560 Turkey Ankara University The Graduate School of Health Sciences Ankara06110 Turkey Biochemistry Program Institute of Biological Sciences Faculty of Science University Malaya Kuala Lumpur Malaysia Faculty of Science Bioinformatics Programme Institute of Biological Sciences Malaysia Centre of Research for Computational Sciences and Informatics for Biology Bioindustry Environment Agriculture and Healthcare University of Malaya Kuala Lumpur Malaysia Karadeniz Technical University Faculty of Pharmacy Department of Analytical Chemistry Trabzon Turkey

Macitentan (MACI) is an endothelial receptor antagonist used to treat pulmonary arterial hypertension (PAH). The pharmacokinetics and therapeutic efficacy of MACI are significantly influenced by its interaction with plasma proteins, especially bovine serum albumin (BSA). In this study, spectroscopic (fluorescence and UV–visible absorption spectroscopy), electrochemical, and computational techniques were applied to explore the binding properties and interaction mechanisms between MACI and BSA. The results indicated that the MACI quenched BSA fluorescence through a static mechanism. The interaction possessed a moderate binding affinity with Ka values ranging from 1.27 × 104 to 7.25 × 104 M−1 at different temperatures. Hydrophobic forces and hydrogen bonds were identified as critical factors in stabilizing the complex based on thermodynamic parameters. The local environment of tryptophan residues in BSA was found to be altered following the addition of MACI, as revealed by synchronous and three-dimensional fluorescence spectra. The spectroscopic studies were supported by electrochemical analyses, which indicated the formation of an electro-inactive complex between MACI and BSA. From the molecular docking experiments, the most likely binding site for MACI was found to be site I of BSA. Several hydrogen bonds and hydrophobic contacts were observed during the interaction of MACI with site I of BSA. These findings provided detailed insight to understand the binding properties of MACI to BSA, which may be beneficial for medical and pharmaceutical applications in the future. © 2025 Elsevier B.V.

关键词： Hydrogen bonds

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A Design of Childhood Stunting Assessment Feature with Agile UX Approach

A Design of Childhood Stunting Assessment Feature with Agile...

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HCI and UX Conference in Indonesia (CHIuXiD), International

作者： Reza Rahutomo Anzaludin Samsinga Perbangsa Faisal Asadi Rudi Nirwantono Bens Pardamean Information Systems Department School of Information Systems Bina Nusantara University Jakarta Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta Indonesia Computer Science Department BINUS Graduate Program – Master of Computer Science Bina Nusantara University Jakarta Indonesia

ISBN: (纸本)9781665476652

multidisciplinary collaboration between public health, system engineering, and UX is able to generate a solution in healthcare problem like stunting. The principle of Agile UX gathers requirements to generate an application design. Currently, various website and mobile applications are available to be utilized for stunting research. StuntingDB is one of many web-based applications that specialized in stunting data management. The application required several types of users to operate hierarchically. This research focused on Public Health Officers’ workflow that require a solution to in the form of assessment module for stunting DBMS by using Agile UX principle. The method collaborates agile team and UX team to solve Public Health Officer's difficulty in changing stunting status at pre-saved child patient's profile. Collaboration of both agile team and UX team successfully proposed an application design that system design.

关键词： Human computer interaction Pediatrics Collaboration Companies Mobile applications Public healthcare System analysis and design

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Average treatment effect on the treated, under lack of positivity

arXiv

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arXiv 2023年

作者： Liu, Yi Li, Huiyue Zhou, Yunji Matsouaka, Roland A. Department of Statistics North Carolina State University RaleighNC United States Baim Institute for Clinical Research BostonMA United States Department of Biostatistics University of Washington SeattleWA United States Department of Biostatistics and Bioinformatics Duke University DurhamNC United States Program for Comparative Effectiveness Methodology Duke Clinical Research Institute DurhamNC United States

The use of propensity score (PS) methods has become ubiquitous in causal inference. At the heart of these methods is the positivity assumption. Violation of the positivity assumption leads to the presence of extreme PS weights when estimating average causal effects of interest, such as the average treatment effect (ATE) or the average treatment effect on the treated (ATT), which renders invalid related statistical inference. To circumvent this issue, trimming or truncating the extreme estimated PSs have been widely used. However, these methods require that we specify a priori a threshold and sometimes an additional smoothing parameter. While there are a number of methods dealing with the lack of positivity when estimating ATE, surprisingly there is no much effort in the same issue for ATT. In this paper, we first review widely used methods, such as trimming and truncation in ATT. We emphasize the underlying intuition behind these methods to better understand their applications and highlight their main limitations. Then, we argue that the current methods simply target estimands that are scaled ATT (and thus move the goalpost to a different target of interest), where we specify the scale and the target populations. We further propose a PS weight-based alternative for the average causal effect on the treated, called overlap weighted average treatment effect on the treated (OWATT). The appeal of our proposed method lies in its ability to obtain similar or even better results than trimming and truncation while relaxing the constraint to choose a priori a threshold (or even specify a smoothing parameter). The performance of the proposed method is illustrated via a series of Monte Carlo simulations and a data analysis on racial disparities in health care expenditures. Copyright © 2023, The Authors. All rights reserved.

关键词： Trimming

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Identification of Meteorological Parameters Affecting Dengue Hemorrhagic Fever Incidences

Identification of Meteorological Parameters Affecting Dengue...

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International Conference on Informatics, Multimedia, Cyber and Information System (ICIMCIS)

作者： Faisal Asadi Joko Pebrianto Trinugroho Alam Ahmad Hidayat Reza Rahutomo Bens Pardamean Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta Indonesia Information System Department School of Information Systems Bina Nusantara University Jakarta Indonesia Computer Science Department BINUS Graduate Program Master of Computer Science Bina Nusantara University Jakarta Indonesia

ISBN: (纸本)9781665473286

Tropical disease is one of the infectious diseases that affect Indonesia. Many people die because of tropical diseases, such as dengue hemorrhagic fever (DHF), chikungunya, leprosy, lymphatic, and filariasis. The Indonesian government's lack of public policy is the main problem in treating and preventing tropical diseases. The paper aims to describe the analysis results of the incidence of DHF in Jakarta, Indonesia. The analysis used the DHF incidences data from the Jakarta Health service surveillance office representative and combined it with the meteorological parameters data. The meteorological parameters were collected from the Bureau of Meteorological Climatology and Geophysics (BMKG). The statistical analysis of this research used Pearson's correlation. The results show that the meteorological parameters affecting DHF incidences are temperature, humidity, and wind speed.

关键词： Correlation Statistical analysis Wind speed Surveillance Multimedia systems Sociology Humidity

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FAR-RED INSENSITIVE 219 and phytochrome B corepress shade avoidance via modulating nuclear speckle formation

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Plant physiology 2023年第2期192卷 1449-1465页

作者： Kai-Chun Peng Wei Siao Hsu-Liang Hsieh Institute of Plant Biology College of Life Science National Taiwan University Taipei 106 Taiwan. Department of Plant Biotechnology and Bioinformatics Ghent University 9052 Ghent Belgium. Center for Plant Systems Biology VIB 9052 Ghent Belgium. Department of Life Science College of Life Science National Taiwan University Taipei 106 Taiwan. Master Program in Global Agriculture Technology and Genomic Science National Taiwan University Taipei 106 Taiwan.

Plants can sense the shade from neighboring plants by detecting a reduction of the red:far-red light (R:FR) ratio. Phytochrome B (phyB) is the primary photoreceptor that perceives shade light and regulates jasmonic acid (JA) signaling. However, the molecular mechanisms underlying phyB and JA signaling integration in shade responses remain largely unknown. Here, we show the interaction of phyB and FAR-RED INSENSITIVE 219 (FIN219)/JASMONATE RESISTANT1 (JAR1) in a functional demand manner in Arabidopsis (Arabidopsis thaliana) seedling development. Genetic evidence and interaction studies indicated that phyB and FIN219 synergistically and negatively regulate shade-induced hypocotyl elongation. Moreover, phyB interacted with various isoforms of FIN219 under high and low R:FR light. Methyl jasmonate (MeJA) treatment, FIN219 mutation, and PHYBOE digalactosyldiacylglycerol synthase1-1 (dgd1-1) plants, which show increased levels of JA, altered the patterns of phyB-associated nuclear speckles under the same conditions. Surprisingly, PHYBOE dgd1-1 showed a shorter hypocotyl phenotype than its parental mutants under shade conditions. Microarray assays using PHYBOE and PHYBOE fin219-2 indicated that PHYB overexpression substantially affects defense response-related genes under shade light and coregulates expression of auxin-responsive genes with FIN219. Thus, our findings reveal that phyB substantially crosstalks with JA signaling through FIN219 to modulate seedling development under shade light.

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Database Design for Pre-Eclampsia Case Administration

Database Design for Pre-Eclampsia Case Administration

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Information Technology and Digital Applications (ICITDA), IEEE International Conference on

作者： Faisal Asadi Gregorius Natanael Elwirehardja Joko Pebrianto Trinugroho Reza Rahutomo Bens Pardamean Computer Science Department School of Computer Science Bina Nusantara University Jakarta Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta Indonesia Information System Department School of Information Systems Bina Nusantara University Jakarta Indonesia Computer Science Department BINUS Graduate Program Master of Computer Science Bina Nusantara University Jakarta Indonesia

The Ministry of Health of Indonesia has referred to pre-eclampsia as one of the most severe diseases affecting women. As an urgency, it is crucial to administrate pre-eclampsia cases for disease prevention as a long-term national healthcare strategy. Regarding health science, case data was significant in developing research and innovation. However, the main problem regarding pre-eclampsia case administration is data handling, recording, and management incompetence. Hence, this research proposed a conceptual design of a database for pre-eclampsia case administration. The proposed design covered conceptual, logical, and physical design. We elaborate the concept into three concepts of pre-eclampsia disease: pre-treatment, treatment, and post-treatment. This study proposed a solution to gain more data and study pre-eclampsia disease in Indonesia.

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Patients with PSOriasis and Suppurative Hidradenitis (PSO-SH) share genetic risk factors and are at risk of increased morbidity

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Journal of the American Academy of Dermatology 2025年第6期92卷 1303-1311页

作者： Wiala, Antonia Elhage, Kareem G. Leung, Andrea Young, Albert T. Gregory, Mark Adrianto, Indra Zhou, Li Mi, Qing-Sheng Kumar, Sugandh Orcales, Faye Yeroushalmi, Samuel Haran, Kathryn Liu, Jared Naik, Haley B. Liao, Wilson Posch, Christian Department of Dermatology Clinic Landstrasse Vienna Austria Department of Dermatology University of California San Francisco California United States Center for Cutaneous Biology and Immunology Research Department of Dermatology Henry Ford Health Detroit MI United States Center for Bioinformatics Department of Public Health Sciences Henry Ford Health Detroit MI United States Henry Ford Health + Michigan State University Health Sciences East Lansing MI United States Immunology Research Program Henry Ford Cancer Institute Henry Ford Health Detroit MI United States Department of Medicine College of Human Medicine Michigan State University East Lansing MI United States Faculty of Medicine Sigmund Freud University Vienna Austria Department of Dermatology Clinic Hietzing Vienna Austria Department of Dermatology and Allergy School of Medicine German Cancer Consortium (DKTK) Technical University of Munich Munich Germany

Background: Select patients are diagnosed with both psoriasis (PSO) and hidradenitis suppurativa (HS), leading to a unique disease pattern. Genetic risk factors remain unidentified. Methods: The study harnessed an international collection of patients with PSO and HS (PSO-SH). Clinical and genetic data were collected and analyzed. Results: Eighty-seven PSO-SH patients (70% female) were identified. They had a high number of comorbidities (89%) and worse general physical health compared to PSO-only (OR: 3.09;95% CI: 1.56-6.12) or HS-only (OR: 2.5;95% CI: 1.23-5.00) patients. PSO-SH patients were at significantly higher risk of having Crohn's disease (OR: 4.6-11.9;95% CI). Data revealed the highest overall genetic risk score for PSO-SH patients (PSO-polygenic risk score;108.22), followed by PSO (101.18), HS (99.84), and healthy controls (98.58). High non-human leukocyte antigen scores were associated with an increased risk for developing both PSO and HS, indicating a distinct biological profile compared to HS-only and PSO-only individuals. Limitations: Some clinical information was collected retrospectively. Conclusions: This study highlights a shared genetic susceptibility of HS and PSO at non-human leukocyte antigen loci. Recognizing PSO-SH patients as a distinct patient group with high morbidity and increased risk for developing Crohn's disease will help to improve patient management. © 2025 The Author(s)

关键词： co-occurrence genetics hidradenitis suppurativa HLA non-HLA PSO-SH psoriasis

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Solvatochromic biosensor reveals conformational changes of single molecules in living cells

Solvatochromic biosensor reveals conformational changes of s...

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2022生物物理大会

作者： Bei Liu Nicholas K.Pinkin Frederico M.Pimenta Shiqiong Hu Saygin Gulec Timothy C.Elston Klaus M.Hahn National Biomedical Imaging Center Peking University School of Future Technology Department of Pharmacology University of North Carolina at Chapel Hill School of Medicine Curriculum in Bioinformatics and Computational Biology University of North Carolina at Chapel Hill Computational Medicine Program University of North Carolina at Chapel Hill

Revealing the activity or conformation while following the diffusion of individual proteins inside living cells is challenging, demanding biosensors that are sensitive,easy to deploy, and versatile. GTPases are switch... 详细信息

关键词： Solvatochromic biosensor reveals conformational changes of single molecules in living cells

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Machine Learning Implementations in Childhood Stunting Research: A Systematic Literature Review

Machine Learning Implementations in Childhood Stunting Resea...

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International Conference on Information Management and Technology (ICIMTech)

作者： Reza Rahutomo Gregorius Natanael Elwirehardja Mahmud Isnan Faisal Asadi Bens Pardamean Information Systems Department School of Information Systems Bina Nusantara University Jakarta Indonesia Computer Science Department School of Computer Science Bina Nusantara University Jakarta Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta Indonesia Computer Science Department BINUS Graduate Program - Master of Computer Science Bina Nusantara University Jakarta Indonesia

Childhood stunting is a condition anticipated to affect the growth potential of children under the age of five. With numerous stunting researches that have been conducted, stunting datasets are now widely available to facilitate stunting research. This provides an opportunity to implement machine learning (ML) principles to produce a broader insight or a novel technique in stunting prediction. A systematic literature review is necessary to discover the landscape of machine learning implementation in the application domain as a preliminary study for creating an effective research roadmap. This paper presents a systematic literature review (SLR) of 22 curated manuscripts that focuses on identifying the ML models applied in stunting research, as well as the datasets used in such studies that were published during 2017–2022. The SLR process found that ML principles have been applied in stunting research since 2017, and the diversity of ML implementation has become more varied in 2021–2022. In terms of ML models, XGBoost and Random Forest are recognized as the two most utilized models, and stunting prediction is the most common ML implementation. The majority of stunting research utilizing ML has been conducted in Indonesia. Although national survey data has been the most commonly utilized dataset in stunting research, researchers in Indonesia have shown a preference for utilizing data from regional or independent surveys. This study will be followed by developing a classifier model for stunted children using XGBoost and Random Forest algorithms. The model will be trained on a dataset generated from StuntingDB.

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Dual-targeting compounds possessing enhanced anticancer activity via microtubule disruption and histone deacetylase inhibition

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European Journal of Medicinal Chemistry 2024年 265卷 116042页

作者： Tseng, Yu-Wei Yang, Tsung-Jung Hsu, Yuan-Ling Liu, Jyung-Hurng Tseng, Yin-Chen Hsu, Tse-Wei Lu, Yueh Pan, Szu-Hua Cheng, Ting-Jen Rachel Fang, Jim-Min Department of Chemistry National Taiwan University Taipei 106 Taiwan Graduate Institute of Medical Genomics and Proteomics College of Medicine National Taiwan University Taipei 100 Taiwan Graduate Institute of Genomics and Bioinformatics College of Life Sciences National Chung Hsing University Taichung 40227 Taiwan The Genomics Research Center Academia Sinica Taipei 115 Taiwan Doctoral Degree Program of Translational Medicine National Taiwan University Taipei 100 Taiwan Genome and Systems Biology Degree Program National Taiwan University and Academia Sinica Taipei 100 Taiwan

Dual-targeting anticancer agents 4–29 are designed by combining the structural features of purine-type microtubule-disrupting compounds and HDAC inhibitors. A library of the conjugate compounds connected by appropriate linkers was synthesized and found to possess HDACs inhibitory activity and render microtubule fragmentation by activating katanin, a microtubule-severing protein. Among various zinc-binding groups, hydroxamic acid shows the highest inhibitory activity of Class I HDACs, which was also reconfirmed by three-dimensional quantitative structure-activity relationship (3D-QSAR) pharmacophore prediction. The purine–hydroxamate conjugates exhibit enhanced cytotoxicity against MDA-MB231 breast cancer cells, H1975 lung cancer cells, and various clinical isolated non-small-cell lung cancer cells with different epidermal growth factor receptor (EGFR) status. Pyridyl substituents could be used to replace the C2 and N9 phenyl moieties in the purine-type scaffold, which can help to improve the solubility under physiological conditions, thus increasing cytotoxicity. In mice treated with the purine–hydroxamate conjugates, the tumor growth rate was significantly reduced without causing toxic effects. Our study demonstrates the potential of the dual-targeting purine–hydroxamate compounds for cancer monotherapy. © 2023 Elsevier Masson SAS

关键词： Breast cancer Histidine deacetylase Hydroxamate Katanin Lung cancer Microtubule Purine-type conjugate

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