Curcumin, the major compound of Curcuma longa L, has been proven to have toxicity effect on prostate cancer cell. This research was aimed study affinity and interaction curcumin its analogs as compettitive inhibitor androgen hormon before working in vitro/in vivo research. Curcumin were transformed into 3D structure, then docked receptor (3B67). The data Gibbs energy (?G) value showed stability between ligand residues. docking results that potential receptor. Based ?G score, analog 4...

Treatment with radiotherapy in pregnant women may occur due to some critical conditions. The dose given during the treatment process is not only received by patient but can also be absorbed fetus which affect its growth. Moreover, radiation target near such as lung. This study aims determine distribution variations fetal age (trimester 1, 2, and 3), beam energy, field size, distance location (lung). entire simulation utilized Monte Carlo-based software EGSnrc-DOSXYZnrc produced a...

Environmental pollution from organic dyes such as malachite green and rhodamine B poses significant threats to ecosystems human health due their toxic properties. The rapid detection of these contaminants with high sensitivity selectivity is crucial can be effectively achieved using nonlinear optical methods. In this study, we combine the Simplified Bond Hyperpolarizability Model (SBHM) molecular docking (MD) simulations investigate Second-Harmonic Generation (SHG) intensity on a silicon...

Abstract Skin brachytherapy is one method of superficial cancer treatment using radioactive sources. In this study, the effect depth and thickness target on effectiveness skin Co-60 source was studied with Monte Carlo simulation, EGSnrc. The attached to polyethylene plastic surface a 10×10×10 cm 3 water phantom. co-60 dimensions 3.5 mm in length 0.6 diameter, 9 seeds were positioned at distance 0.5 between seeds. targets set have thicknesses 5 placed depths 0 from surface. isodose curve Dose...

Abstract The COVID-19 pandemic has just ended, but discovering potential drugs to cure this disease is still interesting do. In study, the potentials of some active compounds bitter melon ( Momordica charantia ) for treating through inhibition SARS-CoV-2 spike glycoprotein was investigated. molecular docking simulation performed elucidate strength binding afJinity and detailed interaction in level (by using Autodock Vina package). Some physicochemical properties analysis by various online...

Using numerical and analytical methods implemented for different models, we conduct a systematic study of the thermodynamic properties pairing correlations in mesoscopic nuclear systems. Various quantities are calculated analyzed using exact solution pairing. An in-depth comparison canonical, grand microcanonical ensembles is conducted. The nature phase transition small system particular interest. We discuss onset discontinuity variables, fluctuations, evolution zeros canonical partition...

Molecular docking simulation of catechin and its derivatives on Glucosamine-6- Phosphate Synthase (GlmS) has been performed in this research. GlmS inhibition by a particular ligand will suppress the production bacterial cell wall significantly reduce population invading bacteria. In study, i.e epicatechin, galloatechin epigalloatechin were found to have stronger binding affinities as compared natural GlmS, Fructose-6-Phosphate (F6P). Those three ligands docked same pocket target F6P, with...

Curcumin, the major compound of Curcuma longa L, has been proven to have toxicity effect on prostate cancer cell. This research was aimed study affinity and interaction curcumin its analogs as compettitive inhibitor androgen hormon before working in vitro/in vivo research. Curcumin were transformed into 3D structure, then docked receptor (3B67). The data Gibbs energy (?G) value showed stability between ligand residues. docking results that potential receptor. Based ?G score, analog 4...

In this paper, we report the molecular docking study of graphene oxide and glucose oxidase (GOx) enzyme for a potential biosensing application. The large surface area good electrical properties have made as one best candidates an immobilizer transducer in system. Our results revealed that plays role GOx biosensor system since it can spontaneously bind with at specific regions separated from active sites not interfering or blocking sensing by enzyme-assisted strongest binding affinity...

Indonesia’s rich tropical biodiversity offers many possible options for fighting the unprecedented outbreak of coronavirus disease 2019 (COVID-19). In this paper, we evaluate in silico (molecular docking) performance some popular herbal supplements and natural remedies, which are usually consumed by Indonesian people compare them to docking control ligand (N3 inhibitor) protease-inhibitor drugs. The tested active compounds were grouped based on their popularity market, i.e., honey, black...

Herein, we present a theoretical study of how Fermi-surface distortion affects symmetric nuclear matter, pure neutron and neutron-star matter. The results indicate that, for the binding energy generally accepted value extracted from Bethe-Weiz\"acker mass formula nuclei can constrain degree anisotropy because deformation $\ensuremath{\delta}\phantom{\rule{0.16em}{0ex}}\ensuremath{\lesssim}0.05$. $\ensuremath{\delta}$ starts to affect stiffness equation state matter when...

Objective: To perform molecular docking and pharmacokinetic prediction of momordicoside F2, beta-sitosterol, cis-N-feruloyltyramine herbal derivatives as maltase-glucoamylase (MGAM) inhibitors for the treatment diabetes.Methods: The standard drug miglitol were docked differently onto MGAM receptor using AutoDock Vina software. In addition, Lipinski’s rule, drug-likeness, absorption, distribution, metabolism, excretion, toxicity (ADMET) properties analyzed Molinspiration, ADMET...

Sappan wood (Caesalpinia sappan) is very well known as a natural dye for traditional food and beverage in many countries. Recently, there are reports of sappan adulteration by adding synthetic or dyes to obtain quality color better appearance. In this study, UV-Vis absorption spectra coupled with chemometrics were used develop rapid detection raw material (authentication) from three dyes, i.e., sudan III, commercial textile red yeast rice. Absorption 13 adulterated the two different...

Secondary particles will always be generated in particle-to-matter interactions. The interaction of muons with matter produces various secondary particles. In this study, produced by the between energies 5, 50, 100, 200 and 500 MeV water were analyzed using PHITS Monte Carlo package. muon source is placed on surface that has a thickness 1 km. muography technique was applied detector at depth km from source. This records interaction. results obtained show form photons neutrons detector....

The increasing number of diabetes case in Indonesia recently is quite alarming and need to be responded properly by exploring the potential some Indonesian herbal plants as anti-diabetes drug candidates. In this research molecular docking simulations compounds (mangostin derivatives curcuminoid) on Maltase-glucoamylase target has been performed. patented drug, Miglitol, was used a control research. results show that all mangostin better binding affinity compared miglitol's (-5.30 kcal/mol),...

<p><strong>Objective: </strong>In this paper, the modified minimal model (MM) with a mathematical function for describing insulin infusion rates was used to study of effects physical exercise on dynamics glucose and dependent diabetes mellitus (IDDM), including type 1 (T1DM) 2 (T2DM) subjects.</p><p><strong>Methods: an intravenous tolerance test (IVGTT) procedure, dose administered intravenously overnight-fasted subjects, 20 min after bolus, injected over...

Breast cancer cases continue to increase every year. One plant that potentially has the anti-breast-cancer activity is soursop. Some compounds in soursop (Annona muricata Linn) have been reported inhibit COX-2 enzyme (PDB code: 3LN1) activity. However, each of these test compounds' inhibition potential not known really well and still needs be explored. In this research, molecular docking simulation physicochemical pharmacochemical descriptor analysis (using SwissADME server) were used...

In this work, we describe the third‐ and fourth‐rank tensors of body‐ face‐centered cubic systems derive s ‐ p ‐polarized SHG far field using simplified bond‐hyperpolarizability model. We also briefly discuss bulk nonlinear sources in such structures: quadrupole contribution, spatial dispersion, electric‐field second‐harmonic generation, third‐harmonic deriving corresponding fourth rank tensor. show that all tensorial elements require only one independent fitting parameter.

Green Tea Attenuates Experimental Hepatitis in Context of Oxidative StressJihan Hussein, Eman Refaat, Safaa Morsy, Dalia Medhat and Fatma Oraby

Abstract Hypertension is a disease that can increase the risk of stroke, cardiovascular, and heart failure. In this letter, we investigated potency active compounds Brucea javanica (BJ) in treating hypertension by using network pharmacology combined with several silico approaches, including molecular docking, homology modeling dynamics (MD) simulations. Twenty protein targets at intersection BJ were identified pharmacology. We found peroxisome proliferator‐activated receptor gamma (PPARG)...