Abstract AutoDock Vina (Vina) achieved a very high docking‐success rate, , but give rather low correlation coefficient, for binding affinity with respect to experiments. This can be an obstacle ranking of ligand‐binding affinity, which is the main objective docking simulations. In this context, we evaluated dependence R coefficient upon its empirical parameters. affected more by changing gauss2 and rotation than other terms. The rate sensitive alterations gauss1, gauss2, repulsion, hydrogen...

Distichochlamys benenica is a native black ginger that grows in Vietnam. In point of fact, there limitation available information the literature making mention chemical constituents and bioactive properties this plant. This study aimed at isolating trans-o-coumaric acid (1), trans-cinnamic (2), borneol (3) from rhizomes D. Q.B.Nguyen & Škorničk evaluate anti-inflammatory antimicrobial activities 1-3 using carrageenan paw edema model dilution broth method, respectively. revealed 1 was as...

Dichroa febrifuga Lour. is a traditional medicinal herb that has been applied in the treatment of malaria and some other infectious diseases. Studies recently have focused on anti-inflammation extracts although there not many reports about which compounds play essential role. Therefore, this study, we isolated hydrangenoside C (1), isoarborinol (2), methyl 1,3,4,6-tetra-O-acetyl-fructofuranoside (3) from leaves febrifuga. Subsequently, anti-inflammatory property 1-3 was assessed using an...

Metal chelator-based contrast agents are used as tumor navigators for cancer diagnosis. Although approved metal chelators show excellent performance in magnetic resonance imaging (MRI), large doses required diagnoses due to rapid clearance and nonspecific accumulation throughout the body, which can compromise safety. The present study describes an enzyme-responsive delivery system, enzyme overexpressed microenvironment selectively activates uptake of gadolinium (Gd). Gd was loaded into...

PROTACs (Proteolysis Targeting Chimeras), heterobifunctional molecules, exhibit selectivity in degrading target proteins through E3 ubiquitin ligases. Designing effective requires a deep understanding of the intricate binding interactions ternary complex (POI/PROTAC/E3 ligase), crucial for efficient protein degradation. To address this challenge, we introduce novel computational virtual screening method that considers essential amino acid between interest and chosen ligase. This approach...

Developing cost-effective, highly active, and stable electrocatalysts for boosting electrochemical hydrogen evolution reaction (HER) in alkaline media is playing a critical role meeting the demands of industry future. Herein, an efficient HER electrocatalyst based on flowerlike S-doped Ni

Background: Indazole is a promising structure present in various biological activity compounds; particular, many 6-aminoindazole-containing compounds demonstrated anticancer activity. In our previous research, we discovered some of the 6-aminoindazole derivatives with excellent cytotoxicity human colorectal cancer cell line (HCT116). Objective: this study, series 6-substituted amino-1H-indazole were designed and synthesized through simple well-known chemical reactions, which evaluated for...

Abstract Nine new coumarin derivatives of 2‐(7‐hydroxy‐2‐oxo‐2H‐chromen‐4‐yl)acetic acid 6a – i have been successfully synthesized through amide coupling with various substituted anilines and 2‐aminopyridines. The were screened for anticancer activity using MTT assay on MCF‐7 cell line. results showed that compound 6b inhibited growth in a dose‐dependent manner reached 47% inhibition at 40 µM, being better than starting material 5 references 3 5FU drug. Moreover, significantly 3D tumorsphere...

According to the previous benchmark, Autodock Vina (Vina) achieved a very high successful-docking rate, p ̂, but give rather low correlation coefficient, R, for binding affinity with respect experiment. This can be an obstacle ranking of ligand-binding affinity, which is main objective docking simulations. The accuracy likely depends on empirical parameters, include Gaussian steric interaction, repulsion, hydrophobic, hydrogen bond, and rotation metrics. In this context, we evaluated...

AutoDock Vina (Vina) achieved a very high docking-success rate, p ̂, but give rather low correlation coefficient, R, for binding affinity with respect to experiments. This can be an obstacle ranking of ligand-binding affinity, which is the main objective docking simulations. In this context, we evaluated dependence R coefficient upon its empirical parameters. affected more by changing gauss2 and rotation than other terms. The rate ̂ sensitive alterations gauss1, gauss2, repulsion, hydrogen...

AutoDock Vina (Vina) achieved a very high docking-success rate, p ̂, but give rather low correlation coefficient, R, for binding affinity with respect to experiments. This can be an obstacle ranking of ligand-binding affinity, which is the main objective docking simulations. In this context, we evaluated dependence R coefficient upon its empirical parameters. affected more by changing gauss2 and rotation than other terms. The rate ̂ sensitive alterations gauss1, gauss2, repulsion, hydrogen...

According to the previous benchmark, Autodock Vina (Vina) achieved a very high successful-docking rate, p ̂, but give rather low correlation coefficient, R, for binding affinity with respect experiment. This can be an obstacle ranking of ligand-binding affinity, which is main objective docking simulations. The accuracy likely depends on empirical parameters, include Gaussian steric interaction, repulsion, hydrophobic, hydrogen bond, and rotation metrics. In this context, we evaluated...

Cyclooxygenases 1 and 2 (COX-1/2) are enzymes that well-known to induce inflammatory responses through the production of prostaglandins. Thus, development COX inhibitors is a promising approach for identifying compounds with anti-inflammatory potential. In this study, we designed 27 new (1-27) based on structure previously known inhibitor, using Ligand Designer tool. Our aim was improve affinity by inducing interactions residue Arg 120 while retaining good π-π stacking chromene-phenyl...

Abstract Diarylether (DE) is a privileged structure found in both natural products and synthetic compounds including small molecule drugs. We present the synthesis of series 13 new DE‐amino acid conjugates which were screened for cancer cells antiproliferation activity. Structure‐activity relationship suggests ester phenyl groups DE‐Phe‐OEt 4 c are important Compound inhibited strongly MCF‐7 3D tumor sphere formation have favourable calculated physical chemical properties according to...

Immune checkpoint proteins, including CTLA-4 and PD-1, have emerged as promising targets for cancer immunotherapy due to their vital role in immune regulation. In this comprehensive study, we conducted a thorough analysis of antibody-protein interactions by employing structural analysis, mutational studies, antibody-antigen docking simulations. Our findings revealed that antibodies 1 2 exhibited strong binding affinities towards PD-1 respectively. Further through alanine scanning identified...