Molecular

Medicines in the DPP4 inhibitor class include sitagliptin, saxagliptin, linagliptin, and alogliptin. However, research data on the mechanism of action of the active ingredients of WBG on DPP4 are also limited. Therefore, this in silico study aimed to idenfy acve ingredients with strong or potential effects on the DPP4 target for andiabec acvity of WBG.

8p viling 11-10-2024 4 1   Download

In this study, we explore the potential of graph neural networks (GNNs), in combination with transfer learning, for the prediction of molecular solubility, a crucial property in drug discovery and materials science. Our approach begins with the development of a GNN-based model to predict the dipole moment of molecules.

8p viling 11-10-2024 1 1   Download

A novel series of s-triazine derivatives was designed and screened for in silico an cancer activity in histone deacetylase 6 (HDAC6) target by molecular docking method using AutoDock Vina.

10p vifilm 11-10-2024 2 1   Download

The study's purpose is to in silico molecular docking of some new s-triazine derivatives for anticancer activity on the VEGFR2 receptor. Fifty s-triazine derivatives were screened for anticancer activity through inhibition of VEGFR2 (vascular endothelial growth factor receptor-2) by molecular docking method using AutoDock Vina software.

10p vifilm 11-10-2024 1 1   Download

Bacillus velezensis RB.IBE29 was originally isolated from the rhizospheric soil of black pepper cultivated in the Central Highlands. Previous studies showed that this bacterium was a good chitinase producer, biocontrol agent, and biofertilizer.

6p viengfa 28-10-2024 3 0   Download

This study focuses on investigating the effect of negative pressure on the structure and diffusion processes of Silicon dioxide at liquid nitrogen temperature. The insights gained from this study will serve as a foundation for future experimental research aimed at the development and manufacturing of advanced materials.

11p viengfa 28-10-2024 2 2   Download

Bài viết xác định tỉ lệ người bệnh đạt đáp ứng sinh học phân tử sâu (DMR: Deep Molecular response) cộng dồn theo thời gian Đối tượng và phương pháp nghiên cứu: Mô tả hồi cứu 202 người bệnh (NB) bạch cầu mạn dòng tủy (BCMDT) giai đoạn mạn mới chẩn đoán tại bệnh viện Truyền máu Huyết học từ tháng 1 năm 2018 đến tháng 6 năm 2024.

8p viciize 27-11-2024 1 1   Download

The structural and density heterogeneity of the liquid 3Al2O3.2SiO2 (l-3Al2O3.2SiO2) system was studied using Molecular Dynamics (MD) and Monte Carlo (MC) simulations. The results showed that the structural phase transition occurred at an oxygen packing factor of approximately 0.58.

8p vimitsuki 30-03-2025 6 0   Download

This study aims to determine the various strains of yeast and filamentous fungi in traditional alcohol yeast cake from Hai Hau district, Nam Dinh province. By traditional laboratory techniques such as isolation on YPD agar, observation of colony morphology as well as cell characteristics by microscopy, combined with molecular biology method to sequence ITS region 03 strains of yeast Saccharomyces cerevisiae CN1, CN2, and NM3 were identified: 01 pseudo-strain yeast Saccharomycopsis fibuligera NM02 and 01 strain of filamentous fungi Rhizopus microsporus NS04.

10p viaburame 14-03-2025 5 0   Download

A fragment-based approach has been applied to derive 2-(7-hydroxy-2-oxo-2H-chromen-4- yl)acetic acid 1 into 4 new coumarin derivatives 2a-d through amide bonds. The compounds were screened for their anticancer activity using MTT assay on MCF-7 and HepG2 cell lines.

10p viaburame 14-03-2025 4 0   Download

Resveratrol is a naturally occurring compound with anti-inflammatory properties. However, the protective molecular mechanisms of resveratrol against LPS-induced inflammation have not been thoroughly known. In the present study, we examined the antiinflammatory effect of resveratrol in inflammatory model using murine macrophage-like cell RAW264.7 stimulated with LPS. Resveratrol suppressed the production of inflammatory cytokines in LPS-stimulated RAW264.7 cells with the IC50 value as 17.5 ± 0.7 μM for IL-6, 14.2 ± 1.9 μM for IL-10, and 18.9 ± 0.6 μM for TNF-α.

9p xuanphongdacy06 18-09-2024 1 1   Download

In this study, a computational investigation of the physicochemical properties of hypericin and pseudohypericin revealed drug-like characteristics. Pharmacokinetic predictions indicated that hypericin and pseudohypericin are non-toxic to the central nervous system, hepatic system, and cardiac system. Molecular docking results indicated a strong binding affinity of hypericin/pseudohypericin with MPXV thymidylate kinase. As a result, these compounds are being considered as potential Mpox control candidates.

11p xuanphongdacy06 18-09-2024 4 1   Download

In this research, Molecular Dynamics (MD) simulations were conducted to explore the temperature effect on the microstructure and phase transition of the Ag0.25Au0.75 alloy. The findings reveal that as the temperature rises, the material's phase transition switches from crystalline to liquid and vice versa.

9p viengfa 28-10-2024 6 1   Download

In this study, 2D-QSAR analysis and molecular docking were performed to investigate the relationship between the hydroxamatebased HDAC inhibitors with benzimidazole scaffold and the activity toward HDAC6. A dataset of 55 N-hydroxybenzamide, Nhydroxypropenamide derivatives containing benzimidazole structure with HDAC6 in vitro activity were collected.

8p vihyuga 04-03-2025 3 1   Download

Acetylcholinesterase (AChE) has been one of the important and potential targets in the discovery, and development of new drugs for treating and slowing the progression of Alzheimer's disease (AD). This research suggests potential structural frameworks for synthesizing AChE inhibitor derivatives for treating AD.

11p vihyuga 04-03-2025 1 1   Download

Chamaecrista pumila has empirically been used to treat inflammation-associated complications. However, the molecular mechanism and chemical components underlying the anti-inflammatory activity of this medicinal plant are poorly understood. Hence, the present study aimed to identify main bioactive compounds from the ethyl acetate fraction of C. pumila extract, which was demonstrated to possess the strongest anti-inflammatory effect in a previous study, and provide mechanistic insights into modulation of inflammatory responses by the compound of interest.

13p vihyuga 04-03-2025 3 1   Download

This study aimed to design novel Glutaminyl Cyclase (QC) inhibitors based on 2D-QSAR study, ligand-based pharmacophore modeling and molecular docking. A 2D-QSAR model was developed from a dataset of 1681 QC inhibitors by using Support Vector Regression (SVR) algorithm with 256-bit Morgan fingerprints.

17p vihyuga 04-03-2025 7 1   Download

This study aims to generate the system of histone deacetylase enzymes (HDAC) with its cofactor zinc ion using two different parameter models and application of molecular dynamic (MD) study for structure of HDAC2 and vorinostat ligand. Materials and methods: Two non-bonded models, including 12-6-4 Lennard-Jones and cationic dummy atom, were applied for building a solvation system of HDAC2 crystal structure with presence of suber-anilohydroxamic acid (SAHA) and zinc ion.

9p vihyuga 04-03-2025 4 1   Download

IHC has became an indispensable tool adjunct to the conventional pathology in daily practice. This technique is called immunohistochemistry because it was combined by two aspects including immunology and histochemistry applied directly on the tissue (taken from the patient lesion) section embedded in paraffin.

4p viuchiha 06-01-2025 1 1   Download

Leukemia is the most common childhood cancer in both Vietnam and another country around the world. Although the rate of successful treatment has increased due to the improvements of therapy and supportive care, the rate of relapse is still high.

5p viuchiha 06-01-2025 5 1   Download