Chemistry Commons^™

Modulation Of Hypothalamic–Limbic Circuits Regulating Appetite In Response To Health Lifestyle In Obese Adults, Nour Shakir Rezaieg, Muthanna M. Awad

Karbala International Journal of Modern Science

Background: Overeating leads to obesity a low-grade inflammatory disease. In this context, aguati-related neuropeptide (AgRP) and ghrelin are pivotal players in appetite regulation, while chemerin is an adipose tissue-secreted adipokine that contributes to low-grade inflammation associated with obesity. Objective: This study used a healthy lifestyle program designed for each obese participant to identify diet-related neuro-hormonal changes in appetite regulation. Design, Setting, and Participants: This a longitudinal quasi-experimental controlled study was conducted from 1^st December 2024, to 30^th July 2025, at University of Anbar. The sample included 100 participants, 50 obese (weight between 100–140 kg) and 50 healthy participants …

Evaluation Of Mcf-7 Breast Cancer Cell Cytotoxic And Antioxidant Activities Of Peptide Fractions From Symbiotic Bacteria Of Jellyfish Catostylus Sp., Eka Sry Wahyuni, Ahyar Ahmad, Muhammad Nasrum Massi, Sofa Fajriah, Randi Rimpung, Muh. Akbar Ardiputra, Harningsih Karim, Irda Handayani

Karbala International Journal of Modern Science

Marine-derived symbiotic microorganisms are recognized as a promising source of bioactive compounds with potential therapeutic applications, yet research on jellyfish-associated bacteria remains limited. This study examines the bioactivity of peptide fractions derived from symbiotic bacteria isolated from the jellyfish Catostylus sp., collected from the coastal waters of South Sulawesi, Indonesia, with a focus on their anticancer and antioxidant properties. Following sample collection, the symbiont bacteria were isolated, enzymatically hydrolyzed, and purified before their biological activity was evaluated. Preliminary cytotoxicity screening using the brine shrimp lethality assay revealed that the extracellular peptide fraction (5–10 kDa) and intracellular peptide fraction (3–5 kDa) …

Antibacterial Peptides From Soybean (Glycine Max (L.) Merr.) With In Silico Study Against Escherichia Coli Bacteria, Dian Riana Ningsih, Ely Setiawan, Purwati Purwati, Zusfahair Zusfahair, Anita Hindayanti Rukmana

Karbala International Journal of Modern Science

Bioactive peptides are produced from soy milk protein hydrolysis using trypsin. The research began with the preparation and separation of soy milk protein, followed by fractionation using ammonium sulphate, protein hydrolysis, and SDS-PAGE analysis of protein hydrolysates. Fractions exhibiting the highest degree of hydrolysis were further fractionated by SPE and tested to determine the antibacterial activity Staphylococcus aureus and Escherichia coli. The peptide sequence of the active peptide as an antibacterial was identified, employing LC-HRMS. The mode of action between active peptides and bacterial membran was analysed using molecular dynamics (MD) simulation. The findings displayed that F15 contained the highest …

Sperm-Associated Antigen 6 (Spag6) As A Potential Marker Of Sperm Function In Diagnosing Male Infertility, Ibtisam A. Al-Ali,, Kawkab A. Alsaadi

Karbala International Journal of Modern Science

Background: While male infertility has become a significant global health concern, conventional analysis of semen has not made progress in the detection of contraindicated molecular biomarkers, such as sperm-associated antigen 6 (SPAG6), which is a protein involved in axonemal structure and flagellar motility.

Hypothesis: Expression of SPAG6 correlates with sperm motility and structural integrity. This means that its dysregulation may serve as a molecular indicator of impaired sperm performance.

Methods: A comprehensive review of recent studies was conducted with a focus on SPAG6’s molecular characteristics, expression patterns in normal versus abnormal spermatozoa, and the role it plays in motility-related …

Optimized Co2 Gas Sensing With Sns:Sm2o3/N-Si Nanocomposites Fabricated Via Spray Pyrolysis, Wasan A. Khalaf, Mays A. Hammadi, Mohammed J. Alsultani, Yahya R. Hathal, Mohammed O. Salman

Karbala International Journal of Modern Science

In this work, tin sulfide:samarium oxide (SnS:Sm₂O₃) composite films were deposited using a spray pyrolysis technique for room-temperature CO₂ gas sensing. X-ray diffraction (XRD) confirmed a polycrystalline SnS nature of orthorhombic-phase crystallinity at 10 at.% Sm ions, while 20 at.% Sm induced Sm₂O₃ as a separate phase. Field emission-scanning electron microscopy (FE-SEM) induced uniform grains and increased the surface roughness, enhancing gas adsorption. UV-visible absorbance revealed band-gap narrowing. Fourier transform infrared spectroscopy (FTIR) analysis revealed vibrational band shifts, confirming the structural modifications. Gas-sensing measurements demonstrated 5.72%, 19.65%, and 9.65% for pure SnS, …

Basis Design For Electronic Structure And Beyond, Weishi Wang

Dartmouth College Ph.D Dissertations

At the intersection of quantum physics, quantum chemistry, and materials science, electronic structure is the study of electrons in solid-state and molecular systems. Electronic-structure computation relies on discretizing the many-electron Hamiltonian with a finite single-particle basis set. However, basis-set construction is conventionally treated as an ad hoc preprocessing step. This thesis develops an expressive and flexible framework for active, system-oriented basis-set design and numerical modeling strategies that treat basis functions as tunable representations to encode electronic ground-state information.

We first introduce a multi-layered, differentiable basis-construction framework that embeds a set of primitive parameters into mixed-contracted Gaussian-type orbitals. We then develop …

Swimming In Uncertainty: Filling Data Gaps And Providing An Educational Platform For Beach Water Quality At Tybee Island, Georgia, Lukas Roberson

College of Graduate Studies: Theses & Dissertations

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Swimming in beaches water contaminated with high levels of bacteria can make you sick. Current monitoring at the public beaches on Tybee Island consists of weekly monitoring and enumeration of fecal indicator bacteria that takes 24 hours for results. If the number of bacteria exceed regulatory limits, a public health advisory is issued, and affected waters are retested until …

Chaos Engineering In Multi-Gigahertz Solid-State Lasers: A Novel Approach To Optoelectronic Control, Mikhail V. Gorbunkov, Yulia Ya. Maslova, Yulia A. Sinichkina

Karbala International Journal of Modern Science

This paper presents a comprehensive study of a multi-gigahertz chaotic generator of light pulses based on solid-state laser sources, including fiber lasers, governed by carefully designed positive and negative feedback loops. It harnesses the inherent nonlinear dynamics within a solid-state laser controlled by a combination of two inertial feedback loops, enabling the realization of complex chaotic behavior, including the logistic map scenario, under moderate amplification conditions. The laser system dynamics are rigorously investigated through theoretical modeling, employing a nonlinear map approach, and high-resolution picosecond simulations. The results of our numerical simulations highlight the efficacy of fast electro-optical feedback system with …

Unveiling The Anticancer Potential Of Syzygium Cumini: In Silico Insights Into Its Mechanistic Action Against Non-Small Cell Lung Cancer, Nur Sofiatul Aini, Win Darmanto

Karbala International Journal of Modern Science

Non-small cell lung carcinoma (NSCLC) is the most periodic type of lung cancer and the second most diagnosed cancer globally. Syzygium cumini is plant that extensively used in cuisine and traditional medicine. However, its potential for NSCLC treatment has not yet been elucidated. This study determined the potential of S. cumini as anti-NSCLC using in silico approaches. The in silico study was applied to perform active compound analysis, selection of target candidates, network pharmacology, functional annotation, molecular docking, and molecular dynamics simulation, respectively. Based on open source databases, S. cumini contained 115 compounds and 14 of them predicted to have …

Content And Consequences: Impact Of Representation In Stem Higher Education Instructional Content On Marginalized Students, Nichole Ventura

Doctorate in Education

This qualitative study examined representation of historically marginalized students in STEM instructional content at the higher education level and its impact on their learning experiences. Despite growing diversity initiatives in STEM enrollment, curricular materials often fail to reflect the identities of underrepresented students. Using critical theory and interpretivist approaches, this research investigated how representation—or its absence—shapes students' sense of belonging, academic identity formation, and persistence. Through semi-structured interviews with undergraduate students from historically marginalized backgrounds, and purposeful sampling, this study captured the lived experiences of students engaging with STEM instructional materials. Interview protocols explored how students perceive their representation in …

Novel Eco-Friendly Synthesis Of Coo Nps: Evaluation Of Their Diode Laser-Enhanced Inhibitory Activity Through Combined In Silico And In Vitro Approaches., Arshad Mahdi Hamad, Sahar Naji Rashid

Karbala International Journal of Modern Science

In our study, for the first time worldwide, to the best of our knowledge, cobalt oxide nanoparticles (CoO NPs) were synthesized using naringin (Nar) extracted from citrus peels. The properties of the prepared Nar-CoO NPs were studied using field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDX), ultraviolet-visible (UV-Vis), X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy. All the test results demonstrated the efficiency and success of the nanofabrication process. The solution was then exposed to three types of diode lasers: red (650 nm), green (532 nm), and blue (405 nm). The purpose of this study was …

Enzymes Of Calendula Officinalis L. As Affected By Foliar Application Of Nano-Nitrogen And Potassium Fertilizers, Under Water Stress Conditions, Aqeel Abdulabbas Alsudani, Qais Hussain Abbas Al-Semmak

Karbala International Journal of Modern Science

Water stress is a major environmental factor that limits the growth and productivity of Calendula officinalis L. To alleviate its negative effects, recent approaches have increasingly focused on nano-fertilizers that enhance plant antioxidant defenses. This study therefore aimed to evaluate the effect of foliar application of nano-nitrogen (0, 2, and 4 mL L⁻¹) and nano-potassium (0, 2, and 4 g L⁻¹) fertilizers under two irrigation regimes (100% and 50% of field capacity) on the activity of key antioxidant enzymes, including catalase (CAT), superoxide dismutase (SOD), and peroxidase (POD). The results revealed that irrigation at 50% field capacity significantly increased CAT, …

Effect Of Au Nanoparticles Doping On The Structure, Surface Morphology And Optical Properties Of Znago Nanorods, Mohsin Talib Mohammed, Salah M. Saleh Al-Khazali, Bassam A. Salih, Adel H. Omran Alkhayatt

Karbala International Journal of Modern Science

In this work, nanoparticles (NPs) composed of noble elements (Au and Ag) were prepared using a chemical reduction method and then combined with a spray pyrolysis technique for synthesizing ZnAgO and Au-doped ZnAgO nanorods (NRs). The films were produced by adding 2 wt% of Ag NPs and 2, 4, and 6 wt% of Au NPs at 420°C. The results showed that the films have a polycrystalline ZnO (wurtzite) with a hexagonal structure. Also, all films had a preference orientation along the (002) plane. The crystal size increased with increasing Au doping from 64.4 to 65.33 nm. For ZnO doped with …

Synthesis Of Nitrogen-Enriched 3d Graphene Foam For Electrochemical Sensing Of Hydrogen Peroxide (H₂O₂), Bhargavi Dronavalli, Madhava Rao Vallabhaneni, Jatla Murali Prakash, Deepti Kolli, Dandamudi Srilaxmi

Karbala International Journal of Modern Science

In this work, A simple hydrothermal process was utilized to create 3D-foam-type Nitrogen-doped graphene (NDG). The synthesized material was characterized using a range of physicochemical characterization techniques. These techniques confirm that nitrogen is successfully incorporated into the carbon network, resulting in NDG. Cyclic voltammetry (CV) investigation demonstrated that NDG-modified glassy carbon electrode (NDG/GCE) displayed finite charge transfer properties against typical redox systems. NDG/GCE is identified as a simple, facile, and efficient electrocatalyst material for the estimation of hydrogen peroxide (H₂O₂). From CV analysis, it is revealed that NDG/GCE can produce a signal for electrochemical quantification of …

Synthesis And Characterization Of Fe-Zn Bimetallic Nanoparticles Via Two-Step Laser Ablation And Their Antibacterial Activity, Hudhaifa M. Mohammed, Sahar Naji Rashid

Karbala International Journal of Modern Science

In this study, Nd: YAG laser at a wavelength of (1064 nm), energies of (300 and 400 mJ), and a pulse repetition rate of (3 Hz) was used to synthesize metallic nanoparticles from iron and zinc individually using a one-step pulsed laser ablation approach, followed by the two-step synthesis of bimetallic nanoparticles. The physical properties of the synthesized nanoparticles were then investigated using UV-visible (UV-Vis), X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), and energy-dispersive X-ray (EDX) techniques. The results of characterization of the obtained NPs confirmed the formation of core-shell nanocomposites, as evidenced by the increased absorbance intensity of …

Green Synthesis Of Copper And Silver Nanostructured Particles From Eremurus Plant Extract And Comparison Of Their Optical Properties And Antibacterial Activities, Doaa Ayad Kamil, Ali F. Al-Rawaf, Mohammed Yarub Hani, H.H. Obeed, Tabarek Falah Deindee, Mohammed Ridha Shaeed

Karbala International Journal of Modern Science

In the present investigation, silver (Ag) and copper (Cu) nanostructured particles were synthesized from Eremurus plant by means of an environmentally benign methodology in which plant extracts served as both reducing and stabilizing agents. The resultant nanostructured particles were subjected to characterization techniques, including X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), field-emission scanning electron microscopy (FESEM), and energy-dispersive X-ray spectroscopy (EDXS). XRD analysis confirmed development of Ag nanostructured particles with face-centered cubic (fcc) structure and also Cu nanostructured particles with cubic form. Moreover, the average crystallite dimensions obtained for Ag and Cu were 18.3 nm and 65.7 nm, …

Fabrication And Characterization Of Epoxy Resin Co-Doped With 2,5-Diphenyloxazole And Cerium Fluoride Nanoparticles For Radiation Detection, Akapong Phunpueok, Jaruwan Seangrit, Sarawut Jaiyen, Krittiya Sreebunpeng, Wuttichai Chaiphaksa, Kewalee Nilgumhang, Voranuch Thongpool

Karbala International Journal of Modern Science

This paper presents the fabrication and characterization of a plastic scintillator prepared from epoxy resin doped with 2,5-diphenyloxazole (PPO) and cerium fluoride nanoparticles (CeF₃ NPs) for radiation detection. The CeF₃ NPs were prepared by a chemical process and examined by X-ray diffraction (XRD) and scanning electron microscopy (SEM); it was found that the prepared particles were true CeF₃ NPs with an average particle size of approximately 17 nm. The CeF₃ NPs were co-doped with PPO into epoxy resin and formed into a plastic scintillator of 3 cm in diameter and 2 cm in length. Analysis of …

Hybrid Path Planner For Centralized Multi-Robotic Long-Vehicle Based On Adaptive Dimensionality And Grey Wolf Algorithm, Noor Kadhim Ayoob, Ali Hadi Hasan

Karbala International Journal of Modern Science

The present robot planning methods pay no attention to the impact of the robot's size and the space it occupies in the environment on path planning. This paper presents a centralized hybrid method to plan optimal paths for multiple robotic long vehicles (RLVs) competing with each other to reach one common goal, taking into account the space that must be available to the RLV at each step to avoid narrow spaces that are too small to pass through. The environment analysis for each RLV is improved by assigning constant weight to the obstacles and calculating two new parameters: safety (SF) …

Unveiling The Interplay Of Electronic And Phononic Excitations In Laser-Induced Oxygen Activation On Ru(0001), Xiangrui Wang, Jiamin Wang, Paul Spiering, Liping Liu, Jörg Meyer, Jerry L. Larue, Hongliang Xin

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Understanding laser-induced dynamics on metal surfaces poses significant challenges due to the intricate interplay between electronic and phononic degrees of freedom, which evolve on distinct timescales. In this study, we introduce a machine learning-accelerated approach to molecular dynamics simulations that incorporates anisotropic electronic friction, providing deeper insights into these complex processes. Our framework extends the accessible time and length scales for nonadiabatic dynamics simulations, enabling a detailed investigation of the laser-induced activation of oxygen on the Ru(0001) surface. Statistical analysis reveals that strong electronic excitation dominates the first 800 fs after laser exposure. Beyond this timescale, energy deposited by electronic …

Influence Of Variable Climate On Mechanical Properties Of Composite Materials: An Experimental Study, Alexandra Tazhibaeva, Safaa M.R.H. Hussein, Mikhail Kuznetsov, Farid Shakirzyanov, Nikita Kharin, Igor Muravyev, Timur Agliullin, Gulshat Saleeva, Victor Mitryakin, Oleg Morozov, Oskar Sachenkov

Karbala International Journal of Modern Science

This study investigates the degradation of carbon fiber-reinforced plastic composites, fabricated via non-autoclave molding, under tropical climatic conditions across three regions over three years. Forty specimens (10 control, 30 exposed) with 2x2 twill weave and 0°/90° fiber orientation were subjected to tensile and compressive testing, microscopy, and X-ray computed tomography. Control specimens established baseline properties, while exposed specimens underwent three-year weathering. Statistical and principal component analyses revealed significant mechanical degradation, with tensile strength decreasing by up to 16.1% (p

Simulating Chemiluminescence Spectra Of Oh Radical Using Quantum Dynamical Simulations, Triet M. Cao

Research from the Berry Summer Thesis Institute, 2025

Chemiluminescence is a phenomenon of light emission that occurs when molecules transition from an excited state to the ground state. This phenomenon is widely utilized in applications ranging from quantifying product yields in chemical reactions to biological imaging and atmospheric chemistry studies. It has also been used in many crucial applications in the scarce conditions of heat and electricity, such as light sources for astronomy discovery or deep-sea diving. A notable example of such reactions is combustion, where highly reactive hydroxyl radicals (OH) are products. These radicals exhibit a chemiluminescence spectrum because of the interaction between their ground state and …

Designing A Data Collection And Visualization Toolkit For Scalable Tensor Algebra In Quantum Chemistry Applications, Epiya J. Ebiapia

LSU Master's Theses

Large-scale quantum chemistry computations, such as those executed with the Tensor Algebra for Many-body Methods (TAMM) framework, require careful configuration of runtime parameters to achieve high performance and cost efficiency in high-performance computing (HPC) and cloud environments. Without effective performance analysis tools, researchers risk inefficient use of computational resources, leading to longer runtimes and higher costs.

To address this challenge, this thesis presents the design and implementation of a performance profiling and visualization toolkit for TAMM, developed as part of the DOE TEC4 project in collaboration with Pacific Northwest National Laboratory, Microsoft, and Louisiana State University. The toolkit collects detailed …

Dynamic Mutational Profiling Of Binding Interactions And Allosteric Networks In Conformational Ensembles Of The Sars-Cov-2 Spike Protein Complexes With Classes Of Antibodies Targeting Cryptic Binding Sites: Confluence Of Binding And Allostery Determines Molecular Mechanisms And Hotspots Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

The ongoing evolution of SARS-CoV-2 variants has underscored the need to understand not only the structural basis of antibody recognition but also the dynamic and allosteric mechanisms that could underlie complexity of broad and escape-resistant neutralization. In this study, we employed a multi-scale approach integrating structural analysis, hierarchical molecular simulations, mutational scanning and network-based allosteric modeling to dissect how Class 4 antibodies (represented by S2X35, 25F9, and SA55) and Class 5 antibodies (represented by S2H97, WRAIR-2063 and WRAIR-2134) can modulate conformational behavior, binding energetics, allosteric interactions and immune escape patterns of the SARS-CoV-2 spike protein. Using hierarchical simulations of the …

Antifungal Peptides From Casein Milk Of Etawa Crossbreed (Capra Hircus) As Biopreservation Agent For Bread And Molecular Docking Studies, Dian Riana Ningsih, Winarto Haryadi, Rachma Wikandari, Tri Joko Raharjo

Karbala International Journal of Modern Science

Bread without peptide fraction treatment started to grow mold on the fourth day with a total of 24x10⁷ fungi colonies/ml. Meanwhile, the addition of peptide fractions GMC5, GMC6, GMC7, and GMC8 effectively preserved bread for up to 4 days, indicated by no mold growth. The best treatment was the GMC6 peptide fraction on day 8 which grew the least amount of fungus at 7x10⁷ spores/ml. Peptide interaction with the CaATPase receptor Aspergillus sp. was carried out using HADDOCK 2.4. The 3D CaATPase structure prediction resulted in a model with good structural quality. This was supported by residues in …

Computational And In Vitro Investigation Of P. Crocatum Bioactive Compounds As Pancreatic Lipase Inhibitors, Gusnia Meilin Gholam, Dimas Andrianto, Dewi Anggraini Septaningsih, Mega Safithri

Karbala International Journal of Modern Science

Obesity, a prevalent metabolic disorder characterized by excessive fat accumulation, can severely affect overall health if left untreated. This study investigated the potential of a 70% ethanol extract from Piper crocatum (red betel) leaves as an in vitro inhibitor of pancreatic lipase (PL), supported by computational analyses to identify alternative compounds to orlistat. The phytochemical profile was characterized using LC-MS/MS, revealing alkaloids and terpenoids with contents of 1.1 ± 0.01 mg CE/g and 3.14 ± 0.3 mg UAE/g, respectively. The extract exhibited 49 ± 9.1% inhibition of PL activity. Molecular docking identified three promising compounds: calanolide A (10.43 kcal/mol), myricanone …

Antibacterial Potential Of Tapanuli Orangutan (Pongo Tapanuliensis) Food In Batang Toru Forest Against Escherichia Coli And Salmonella Typhi, Herna Febrianty Sianipar, Wahyu Widoretno, Luchman Hakim, Rezi Rahmi Amolia, Fatchiyah Fatchiyah

Karbala International Journal of Modern Science

Diarrhea is a common disease affecting orangutans, primarily caused by Escherichia coli and Salmonella typhi bacteria. To treat this disease, antibacterial food sources are essential as therapeutic agents for orangutans. The fruits consumed by Tapanuli orangutans include Campnosperma auriculatum, Agathis borneensis, Artocarpus heterophyllus, Castanopsis argantea, and Aglaia tomentosa. This study aims to examine the amino acid and phytochemical components with potential antibacterial properties in these five fruit species and their inhibitory effects on E. coli and S. typhi growth through cell lysis, observed using a Scanning Electron Microscope (SEM). The samples were tested for amino acids, phytochemicals, vitamin C content, …

Effects Of Plasma-Activated Water On Wheat: Germination And Seedling Development, Wafaa Abdulrazzaq Abdullah, Hadeel O. Ismael, Duaa A. Uamran, Hammad R. Humud

Karbala International Journal of Modern Science

The food sector must contend with issues such as pathogen resistance to some of the available chemical agents, environmental pollution, and climate change to provide healthy food for livestock and people. The application of atmospheric pressure plasma jets (APPJs) is one potential solution for such problems. Plasma is appropriate for effective surface decontamination regarding food products and seeds, surface decontamination, and achieving improved agricultural production yields. The impact of plasma-activated water (PAW) produced by plasma jet discharge (PJD) system on in vitro-cultivated wheat seeds is examined in this work. For this aim, a plasma jet system was constructed with a …

Synthesis Of Cancrinite Zeolite From Toraja Natural Bentonite For Heavy Metal Removal From Wastewater, Yuli Astuti, Paulina Taba, Siti Fauziah, Syarifuddin Liong, Yusafir Hala, Nur Umriani Permatasari, Satria Putra Jaya Negara, Fadliah Fadliah

Karbala International Journal of Modern Science

This study explores the production of cancrinite (CAN) zeolite from bentonite found in Toraja (a place in South Sulawesi Province, Indonesia) and its effectiveness in removing Pb²⁺ and Fe³⁺ ions from wastewater. The synthesis was carried out using a hydrothermal method with varying NaOH concentrations, where a single phase of zeolite was formed at 5 M, as confirmed through XRD analysis. FTIR results showed the characteristics of CAN zeolite with typical absorption peaks at 676, 622, and 565 cm^-1, as well as the presence of carbonate groups (CO₃^2-) at 1300-1400 cm^-1. SEM …

Machine Learning Crime Prediction Models And The Gap Between Research And Implementation: A Systematic Review, Ricardo Huamantingo, Miguel Cano-Lengua, Ciro Rodriguez

Karbala International Journal of Modern Science

A crime is an illegal or violent act committed by one individual against another. The increasing crime rate has become a major concern as it negatively affects people's quality of life and generates significant social and economic costs. This study aims to identify the most widely used machine learning (ML) models for crime prediction, determine evaluation metrics for assessing model performance, and analyze key data characteristics to enhance real-world implementation. The study follows the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) methodology. A search string was formulated using the population, intervention, comparison, and outcomes (PICO) framework and applied …

Psilostachyin B As Potential Immune Checkpoint Inhibitor Targeting Ctla-4 And Pd-L1 In The Development Of Cancer Immunotherapy: A Computational Investigation, Moh Dliyauddin, Nabila Shafa Yumna Salsabila, Noviana Dwi Lestari, Sapti Puspitarini, Mansur Ibrahim, Sri Rahayu, Muhammad Sasmito Djati, Muhaimin Rifa’I

Karbala International Journal of Modern Science

Immunotherapy is a promising treatment approach by targeting immune checkpoints such as CTLA-4 and PD-L1 to overcome cancer progression. The utilization of Curcuma longa and Phyllanthus niruri as potential immune checkpoint inhibitors offers an alternative cancer therapy. Computational analyses including molecular docking and molecular dynamics with validation using Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA), Dynamic Cross-Correlation Matrix (DCCM), and Principal Component Analysis (PCA), were performed in this study. Results show that Psilostachyin B is the most promising inhibitor candidate against CTLA-4 and PD-L1, with binding affinity values of -6.9 and -6.8 kcal/mol, respectively. Molecular dynamics simulation results indicated that Psilostachyin B …