This study proposes a new model for land suitability for educational facilities based on spatial product development to determine the optimal locations for achieving education targets in West Java, Indonesia. Single-aspect approaches, such as accessibility and spatial hazard analyses, have not been widely applied in suitability assessments on the location of educational facilities. Model development was performed based on analyses of the economic value of the land and on the integration of various parameters across three main aspects: accessibility, comfort, and a multi-natural/biohazard (disaster) risk index. Based on the maps of disaster hazards, higher flood-prone areas are found to be in gentle slopes and located in large cities. Higher risks of landslides are spread throughout the study area, while higher levels of earthquake risk are predominantly in the south, close to the active faults and megathrusts present. Presently, many schools are located in very high vulnerability zones (2057 elementary, 572 junior high, 157 senior high, and 313 vocational high schools). The comfort-level map revealed 13,459 schools located in areas with very low and low comfort levels, whereas only 2377 schools are in locations of high or very high comfort levels. Based on the school accessibility map, higher levels are located in the larger cities of West Java, whereas schools with lower accessibility are documented far from these urban areas. In particular, senior high school accessibility is predominant in areas of lower accessibility levels, as there are comparatively fewer facilities available in West Java. Overall, higher levels of suitability are spread throughout West Java. These distribution results revealed an expansion of the availability of schools by area: senior high schools, 303,973.1 ha; vocational high schools, 94,170.51 ha; and junior high schools, 12,981.78 ha. Changes in elementary schools (3936.69 ha) were insignificant, as the current number of elementary schools is relatively much higher. This study represents the first to attempt to integrate these four parameters—accessibility, multi natural hazard, biohazard, comfort index, and land value—to determine potential areas for new schools to achieve educational equity targets.
Objective: Prostate cancer is the second most common cancer in men. One of the efforts in the treatment of prostate cancer is by inhibiting histone lysine demethylase. Derivative compounds of coumarine, N-oxalylglycine, organoselenium, organosulfur, and pyridine have been reported to be active against two types of histone lysine demethylase (KDM) enzymes, KDM4E and KDM5B. This study aims to study the interactions of these derivatives with KDM. Methods:In this study, we performed computational studies, including molecular docking and molecular dynamics (MDs) simulations, and toxicity prediction, to assess the compounds' activities toward three other KDM enzymes, KDM1A, KDM4A, and KDM4C.Results: Molecular docking simulations showed that a derivative compound of N-oxalylglycine, (R)-3-(4-[benzyloxy]phenyl)-2-(carboxyformamido) propanoic acid, and a derivative compound of pyridine, 3-(4-methoxybenzylamino)pyridine-2,4-dicarboxylic acid, has the highest affinity toward KDM. These results were confirmed in MDs studies which showed strong interactions at the active site of the five receptors. Toxicity prediction results show that the derivative compounds of coumarine, N-oxalylglycine, organoselenium, organosulfur, and pyridine are classified in category (high class), which suggests that the safety is not guaranteed, but is likely, not carcinogenic and nongenotoxic. Conclusion:Several coumarin, N-oxalylglycine, organoselenium, organosulfur, and pyridine derivative compounds are predicted to be able to interact strongly with KDM. The results in this study are useful for further studies in the development of novel anticancer drugs that target KDM.
Introduction:The plant Pandanus amaryllifolius Roxb (pandan), has been shown to have antidyslipidemic potency. This study explored the potential of several alkaloids from pandan leaf as antidyslipidemia as well as their safety profile in silico. Methods: Analyses were carried out by studying the binding affinity of the alkaloids to 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase, peroxisome proliferator activator receptor (PPAR) alpha and Niemann Pick C1 Like 1 (NPC1L1). The structures of the alkaloids were downloaded from the Pubchem database and optimized using the ChemDraw Professional 16.0 to obtain 3D structures in protein data bank (PDB) format. The in silico testing was based on the interactions of the alkaloids with the HMG-CoA reductase (PDB ID 1HW9), PPAR alpha (PDB ID 6LX4) and NPC1L1 (PDB ID 7DFZ) proteins, downloaded from the Research Collaboratory for Structural Bioinformatics (RSCB) PDB website (http://www.rcsb.org/pdb). The preparation of protein structures was performed using the Discovery studio 2021 client and Gromacs applications, while optimization of the 3D structure of the alkaloids was carried out with the ChemDraw professional 16.0. Finally, validation was completed using AutoDock application. The safety profile was assessed by pkCSM online tool. Results: The respective root mean square deviation (RMSD) values of the 1HW9, 6LX4 and 7DFZ proteins were 1.677, 0.918 and 1.706, respectively. The alkaloids pandanusine B, pandamarilactonine A, pandamarilactonine B had respective values of binding energy for HMG-CoA of -5.52, -5.51 and -5.46 kcal/mol. The binding energy of pandamarilactonine B, pandamarilactonine A and pandanamine for PPAR alpha were -9.14, -9.10 and -8.48 kcal/mol, respectively, with the corresponding energy for t NPC1L1 of -9.63, -9.71 and -8.54 kcal/mol. The toxicity tests indicated that the alkaloids were safe, pandamarilactonines had the highest LD 50 (2.736 mol/ kg). Conclusion: The studied pandan alkaloids have potential antidyslipidemic activity by interacting with HMG-CoA reductase, PPAR alpha, and NPC1L1, with good safety profile.
Abstract:The binding modes of cationic porphyrin hybrids to DNA has been studied in a previous study. In the present research, cationic porphyrinacridine hybrids bearing meso-substituted pyridine, imidazole, and pyrazole rings were investigated for their interaction with DNA. AutoDock Vina was used to dock 11 compounds to four different DNA duplexes, dodecamers d(CGCAAATTTGCG)2 (PDB code: 102D) and d(CGCGAATTCGCG)2 (PDB code: 1PRP), and hexamers d(CGATCG)2 (PDB code: 1Z3F) and d(TGATCA)2 (PDB code: 182D), as well as a human telomeric DNA quadruplex (PDB code: 1KF1). The binding mode and affinity of each compound were then compared to that of meso-tetrakis(4-methylpyridiniumyl)porphyrin (TMPyP). The hybrid compounds interacted with the DNA duplexes through intercalation and groove binding, while the interaction with DNA quadruplex was strictly stacking. Porphyrin-acridine hybrids with two meso-substituted diazolium rings exhibited higher affinity towards both DNA duplex and quadruplex than that of mono-and tri-substituted derivatives. Bis-H 2 PyP-2AC resulted in the highest affinity towards DNAs representing minor groove binding, with binding free energies of -12.3 and -13.8 kcal/mol towards 102D and 1PRP, respectively, and bis-H 2 ImP-2AC docked well with quadruplex DNA 1KF1 with a binding free energy of -11.6 kcal/mol.
Macrophages are known to play an important role in the initiation and progression of atherosclerosis; however, the molecular signaling pathways in macrophages that are responsible for plaque rupture have not been fully identified. This study aims to identify biomarkers and therapy targets in macrophages in atherosclerotic conditions by systematic review. Research procedure of systematic reviews using the PRISMA protocol. The search engine used in this study is PubMed, with the keywords ([macrophage] AND atherosclerosis) AND (signaling pathway OR signaling pathway), the reference application used is Zotero to screen clinical articles. There were 689 articles identified and 11 clinical articles in inclusion criteria were obtained. The identification resulted in 30 biomarkers associated with macrophages in atherosclerotic conditions. The proposed biomarkers of atherosclerosis are interleukin (IL)-1β and IL-18. The proposed potential therapy targets for atherosclerosis are LOX-1 and schematic images of biomarkers in atherosclerotic plaques.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.