Pharmacy and Pharmaceutical Sciences Commons^™

Cost Of Illness Pada Pasien Hipertensi Rawat Jalan Di Puskesmas Gamping 2, Yuni Andriani, Sephia Wulandari, Niken Larasati

Jurnal Ekonomi Kesehatan Indonesia

Hypertension is characterized by increased blood pressure due to various risks that do not function normally in stabilizing blood pressure. According to WHO, the number of hypertension patients worldwide in 2020 reached 972 million (26.4%) and increased in 2021 to 1.2 billion (29.2%). Hypertension treatment must be carried out long, requiring a substantial aggregate treatment cost. Based on BPJS data, in 2014, hypertension accounted for approximately Rp2.8 trillion in healthcare costs, which increased annually until 2016, reaching around Rp4.2 trillion. The purpose of this study is to describe the overall estimated cost of hypertension treatment for outpatients at Puskesmas Gamping …

Correlation Between Drug-Related Problems And The Treatment Cost For Geriatric Ischemic Stroke Patients In Tulungagung, Dhanang Prawira Nugraha, Martanty Aditya

Jurnal Ekonomi Kesehatan Indonesia

Ischemic stroke was one of the diseases that frequently occurred in geriatric patients, while hemorrhagic stroke had a higher prevalence. Geriatric patients who experienced a stroke were not exempt from drug-related problems (DRP) due to the complexity of treatment and comorbid factors they encountered. This study aimed to determine the correlation between DRP and the cost of care for ischemic stroke patients, particularly in the geriatric population. The study design was cross-sectional, with data collected retrospectively, and the sample comprised 53 geriatric stroke patients who met the inclusion and exclusion criteria. DRP was assessed using the PCNE 6.2 criteria, and …

Current Trends In Manufacturing For Large Volume Parenteral In The Pharmaceutical Industry And Future Scopes, Tarang Patel

Discovery Day

INTRODUCTION: Large Volume Parenterals (LVPs) are manufactured in a number of steps, starting with the reception of excipients and Active Pharmaceutical Ingredients (API) and ending with the product's final shipment. A number of difficulties occur during these phases, including as manufacturing faults, sample errors, and problems with quality control. To guarantee the quality and safety of the final product, those working on various stages of production must also follow strict guidelines. In addition to implementing Good Manufacturing Practices (GMP) and other industry standards, the pharmaceutical sector is focusing more on production-related concerns like quality assurance and workforce management.

METHODS: The …

Targeting Obesity: The Role Of Glp-1 Receptor Agonists In Achieving Sustainable Weight Loss, Brad Vamplew

Lynchburg Journal of Medical Science

This review critically evaluates the effectiveness of glucagon-like peptide-1 receptor agonist pharmacotherapy in managing obesity. Obesity is a health epidemic that affects 100 million Americans, and it puts individuals at higher risk for numerous health comorbidities over a lifetime. A comprehensive literature review was completed by utilizing PubMed and its clinical queries function to locate relevant research. The research information was narrowed down with a focus on obesity management and glucagon-like peptide-1 receptor agonists for therapy. Numerous current clinical studies and trials were incorporated into this review. Many clinical trials substantiated the benefits of this pharmacotherapy for the management of …

Engineering Cxcr2-Ligand-Based Fusion Proteins To Modulate Myeloid Cell Trafficking In Pancreatic Cancer, Benjamin N. Christopher

MUSC Theses and Dissertations

Pancreatic ductal adenocarcinoma (PDAC) has one of the lowest 5-year survival rates of all cancers, and limited treatment options exist. Immunotherapy is effective in some cancer types, but the immunosuppressive tumor microenvironment (TME) of PDAC is a barrier to effective immunotherapy. CXCR2+ myeloid-derived suppressor cells (MDSCs) are abundant in PDAC tumors in humans and in mouse models. MDSCs suppress effector cell function, making them attractive targets for restoring anti-tumor immunity. The studies outlined in this dissertation (1) link tumor-intrinsic oncogenic signaling to dysregulated myeloid activity in PDAC, (2) describe a rationally designed fusion protein and potent inhibitor of CXCR2+ myeloid …

Evaluation Of Antimicrobial And Wound Healing Activities Of Jatropha Podagrica Extracts, Reawfang Sriyom, Arunporn Itharat, Onmanee Prajuabjinda, Sumalee Panthong, Pakakrong Thongdeeying, Metar Siriwattanasathorn, Maneewan Panthong, Neal M. Davies

The Thai Journal of Pharmaceutical Sciences

Background: Jatropha podagrica has been traditionally used to treat skin infections and promote wound healing. However, there is currently no scientific research validating its antimicrobial or wound-healing properties.
Objectives: This study aimed to evaluate the antimicrobial and wound-healing activities of various extracts from all parts of J. podagrica, using different solvents. In addition, the chemical composition of the most effective extract was analyzed by Gas Chromatography-Mass Spectrometry (GC-MS).

Materials and Methods: The leaves, stem, and root of J. podagrica were extracted using hexane, 95% ethanol, ethanol-soluble hexane residue, and aqueous decoction. The antimicrobial effects of the extracts were assessed …

Exploring The Link Between Physicians’ Familiarity And Biosimilar Prescribing In Thailand, Ekapong Kachai, Chaoncin Sooksriwong, Wanruchada Katchamart, Tuangrat Phodha

The Thai Journal of Pharmaceutical Sciences

Background: Despite the availability of various biosimilars in Thailand, the link between physicians’ familiarity and biosimilars prescribing practice remains still unclear.

Objectives: This study aimed to find the association between physicians’ familiarity and biosimilars prescribing practice among physicians in Thailand.

Methods: This research adopted an extended analysis framework, utilizing survey data from a pilot study on the surveillance of Thai physicians regarding biosimilar uptake. The familiarity with biosimilars among respondents was evaluated.

Results: The result showed that 82 respondents were included in the study. There was 79.3% of respondents indicated prescribing biosimilars. Overall, most respondents (75.6%) showed an “adequate” level …

Concurrent Use Of Skeletal Muscle Relaxants And Nsaids In Low Back Pain Management: A Critical Review Of Current Evidence And Future Directions, Rupesh A. Saindane, Nilima A. Thombre

The Thai Journal of Pharmaceutical Sciences

Low back pain (LBP) represents a leading cause of non-fatal disability globally. Its high prevalence and disabling nature highlight the urgent need for effective management strategies. The exact cause of LBP still remains unclear, and thus, its treatment remains symptomatic. LBP is commonly treated with non-steroidal anti-inflammatory drugs (NSAIDs) and skeletal muscle relaxants (SMRs). These agents are frequently used in combination to target both inflammation and muscle spasms. However, the clinical guidelines vary widely on the recommendation for the use of such combination therapy. The present review evaluates evidence from randomized clinical trials and systematic reviews on the concurrent use …

Pharmacogenetic-Guided Antiplatelet Therapy For Personalized Medicine In Patients With Stroke And Transient Ischemic Attack Without Cardioembolic Stroke: A Systematic Review Of Economic Evaluations, Nathapol Samprasit, Chamipa Phanudulkitti, Nattanichcha Kulthanachairojana, Jatapat Hemapanpairoa

The Thai Journal of Pharmaceutical Sciences

Background: Stroke is a major global public health burden. Ischemic stroke is the most common type of all stroke cases worldwide. Antiplatelet therapy is a key strategy for secondary prevention in patients with stroke and transient ischemic attacks (TIAs) without cardioembolic stroke. Dual antiplatelet therapy (DAPT) with clopidogrel is recommended in patients with early mild stroke or high-risk TIA, followed by long-term single antiplatelet therapy (SAPT). Clopidogrel is often used as an alternative for patients with aspirin resistance or intolerance. However, clopidogrel is a prodrug metabolized by the CYP2C19 enzyme, leading to variability in its effectiveness.

Objectives: This study aims …

A Review Of Overlapping Severe Cutaneous Adverse Reaction, Ploylarp Lertvipapath, Roongrat Piyananjaruhsri, Diana Karimee

The Thai Journal of Pharmaceutical Sciences

Severe cutaneous adverse reactions (SCARs) are life-threatening drug hypersensitivity reactions, including acute generalized exanthematous pustulosis (AGEP), drug reaction with eosinophilia and systemic symptoms (DRESS), Stevens–Johnson syndrome (SJS), and toxic epidermal necrolysis (TEN). SCARs occur in approximately 0.1% of hospitalizations and have mortality rates ranging from 5% for AGEP to 5–35% for SJS/TEN. AGEP typically presents with acute erythematous areas, sterile pustules, fever, and neutrophilia within 48–72 h of drug exposure. In contrast, DRESS manifests as fever, facial edema, morbilliform rash, and exfoliative dermatitis, often accompanied by hematologic abnormalities and multi-organ involvement, including hepatitis, pneumonitis, and myocarditis. Moreover, SJS and TEN …

The Use Of Health And Herbal Products For Covid-19 Self-Prevention And Its Affecting Factors According To Theory Of Planned Behavior, Suppachai Insuk, Supanida Kittirattanasak, Mullika Sirithongkaset, Daranee Chiewchantanakit

The Thai Journal of Pharmaceutical Sciences

Introduction: Despite the World Health Organization’s recent declaration of the end of the COVID-19 pandemic, the lessons learned from the outbreak remain crucial for future public health responses. In Thailand, the pandemic’s impact led individuals to explore self-protection methods, including potentially ineffective health products. This study examined the prevalence of health and herbal products used for COVID-19 self-prevention, to identify the types of these products in use and to identify factors influencing their utilization.

Methods: A cross-sectional study surveyed 400 Thai participants aged 25–60 who had never contracted COVID-19. The study employed convenience sampling and self-administered online questionnaires based on …

Synthesis Of Carboxymethyl Cellulose From Nypa Fruticans For Coating Metformin On Zn-Based Metal-Organic Framework Nanohybrid As A Bionanocomposite Drug Delivery System, Delviani Delviani, Viola Giary Rizkillah Maharani, Putri Nur Shadrina, Tri Warni, Regina Wan Azizah, Indra Lasmana Tarigan, Madyawati Latief

Makara Journal of Science

Diabetes is a common and rapidly spreading disease that affects 6.6% of the world’s population. Metformin hydrochloride (HCl) is an effective oral pharmacological treatment for type 2 diabetes mellitus (T2DM) patients because of its capability to reduce glucose levels and the risk of hypoglycaemia. However, gastrointestinal sensitivities to this drug can cause diarrhoea, nausea, vomiting and stomach ache. An alternative is controlled release technology by coating metformin with carboxymethyl cellulose (CMC) and zinc-metal-organic framework (Zn-MOF) through the encapsulation method. Therefore, this study aimed to coat metformin formulations using CMC in a Zn-MOF to control release into the body and minimise …

Determination Of The Anti-Inflammatory Activity Of The Methanolic Leaf Extract Of Strelitzia Reginae (Strelitziaceae), Lyannah Deign Hearty Delantar Hinol, Miflor De La Cerna, Decethree Gocela, Aymah Macalonto, Junnin Gay Garay

Pacific Journal of Health

Inflammation is a biological response that, if unregulated, can contribute to various health disorders. The search for new anti-inflammatory agents has led researchers to explore the medicinal potential of Strelitzia reginae, commonly known as the Bird of Paradise. This study aimed to determine the phytochemical composition and anti-inflammatory activity of the methanolic leaf extract of S. reginae. Phytochemical screening confirmed the presence of alkaloids, flavonoids, terpenoids, phenols, saponins, and steroids, while tannins were absent. The Croton Oil-Induced Ear Edema Assay in Swiss albino mice was used to assess anti-inflammatory activity, with Indomethacin as a positive control. Acute oral …

Impact Of Stereochemical Replacement On Activity And Selectivity Of Membrane-Active Antibacterial And Antifungal Cyclic Peptides, Sandeep Lohan, Anastasia G. Konshina, Eman H. M. Mohammed, Naiera M. Helmy, Srishhti K. Jha, Rakesh Kumar Tiwari, Innokentiy Maslennikov, Roman G. Efremov, Keykavous Parang

Pharmacy Faculty Articles and Research

Herein, we report a library of 7-mer macrocyclic peptides designed by systematically replacing one, multiple, or all L-amino acids with their D-isomers in our previously identified hit compounds. Lead peptides, 15c and 16c, showed broad-spectrum activity against bacteria (Gram-positive minimum inhibitory activity (MIC 1.5–6.2 µg/mL and Gram-negative MIC 6.2–25 µg/mL) and fungi (MIC = 3.1–25 µg/mL). Additionally, peptides 15c and 16c showed rapid kill kinetics and biofilm degradation potential against both bacteria and fungi, while resistance development was not observed. The antimicrobial effect of these macrocyclic peptides was attributed to their membranolytic action, which was confirmed by calcein dye …

Multidrug Resistance: Are We Still Afraid Of The Big Bad Wolf, Abdulelah Alhazza, Adenike Oyegbesan, Emira Bousoik, Hamidreza Montazeri Aliabadi

Pharmacy Faculty Articles and Research

After the era of multidrug resistance (MDR) against cytotoxic chemotherapy, the development of resistance against newly developed molecularly targeted drugs also seems inevitable. While the mechanisms involved in resistance against these two categories of anticancer drugs are different, the principles are similar: inherent resistance (also known as primary resistance) is a result of heterogeneity in cancer cells where a subpopulation of the cells do not show a favorable initial response to the drug, while acquired resistance (or secondary resistance), as the name suggests, is developed after repeated treatments due to the plasticity of cancer cells. Despite the introduction of a …

Review: The Impact Of Insurance Policy On Glp-1 Agonist Treatment, Sunsik Chang

Harrisburg University Dissertations and Theses

This study examines how healthcare system design influences access, adherence, and financial burden associated with glucagon-like peptide-1 receptor agonists (GLP-1 RAs) in high-income countries. Through a literature review of peer-reviewed articles published between 2020 and 2025, it compares outcomes across universal and multi-payer systems. Findings reveal significant disparities. For example, the 12-month persistence reaches 68% in centralized systems like Denmark, but falls to 32–46% in the U.S., largely due to financial burdens, insurance denials, and administrative barriers. Among uninsured U.S. patients, 45% report significant financial hardship while using GLP-1 RA therapy. However, only 20% of patients enrolled in high-deductible health …

Engineering Lipid–Polymer Nanoparticles For Sirna Delivery To Cancer Cells, Arthur Manda, Abdulelah Alhazza, Hasan Uludağ, Hamidreza Montazeri Aliabadi

Pharmacy Faculty Articles and Research

Background: RNA interference (RNAi) is a powerful tool that can target many proteins without the expensive and time-consuming drug development studies. However, due to the challenges in delivering RNA molecules, the potential impact of RNAi approaches is yet to be fully realized in clinical settings. Lipid nanoparticles (LNPs) have been the most successful delivery system for nucleic acids, but targeted delivery to a solid tumor still eludes the developed LNPs. We hypothesized that specially designed low-molecular-weight PEIs can partially or completely replace the ionizable lipids for more accommodating vehicles due to the structural flexibility offered by polymers, which could …

Once-Daily Versus Twice-Daily Oral Vancomycin For Secondary Prevention Of Clostridioides Difficile Infection In Patients Treated With Systemic Antibiotics, Catherine Palmer

2025 Swedish FISH (Fostering Interdisciplinary Solutions in Healthcare) Conference

No abstract provided.

Molecular Insights Into The Role Of Estrogen Receptor Beta In Ecdysterone Mediated Anabolic Activity, Syeda Sumayya Tariq, Madiha Sardar, Muhammad Shafiq, Hendrick Heinz, Mohammad Nur-E-Alam, Aftab Ahmad, Zaheer Ul-Haq

Pharmacy Faculty Articles and Research

Ecdysterone, often dubbed a “natural steroid,” has garnered significant attention among athletes for its reputed growth-promoting and anabolic properties. Unlike synthetic anabolic steroids, which are classified as controlled substances, ecdysteroids remain largely unregulated in many countries and are widely marketed as dietary supplements. Notably, ecdysterone has been included in the World Anti-Doping Agency (WADA) monitoring program, highlighting its potential impact on athletic performance and raising questions about its regulation. Emerging evidence indicates that, unlike traditional anabolic steroids that act primarily via the Androgen Receptor (AR), ecdysterone’s anabolic effects may be mediated through Estrogen Receptors (ERs), particularly Estrogen Receptor beta (ERβ). …

June 2025, Swosu Rural Health Center

RURAL ROCKS

• PBM Reform Takes Off in 2025
• Tirzepatide as Compared with Semaglutide for the Treatment of Obesity | New England Journal of Medicine
• Know the ABCs of Diabetic Skin Care
• Updated Recommendations for Pneumococcal Vaccination

Pacific Rxtracts - June 2025, Pacific Rxtracts

Pacific RxTracts

Articles:

• Atzumi Receives FDA Approval as First Nasal Powder DHE for Migraine Treatment
• IMAAVY: First and Only FDA-approved Neonatal Fc Receptor Inhibitor for gMG
• New Prophylactic Treatment Approved for Hemophilia A or B, With or Without Factor Inhibitors
• Cytisinicline: The Next Smoking Cessation Aid
• FDA Approves Dupilumab for the Management of Chronic Spontaneous Urticaria
• Study Shows Promise in Combining Behavioral Treatment with Phentermine
• Metformin for Osteoarthritis
• A New Direction in Atopic Dermatitis Treatment
• Orforglipron: A Potential Oral Alternative to Injectable GLP-1 Agonists
• Beyond GLP-1s: MariTide’s Dual Mechanism in Weight Loss Therapy
• Atrasentan Gains FDA Approval to Combat Proteinuria in Primary …

Therapeutic Hurdles In Acute Myeloid Leukemia: Leukemic Stem Cells, Inflammation And Immune Dysfunction, Bofei Wang, Patrick K Reville, Hussein A Abbas

Faculty, Staff and Student Publications

Acute myeloid leukemia (AML) is an aggressive and highly heterogeneous hematological malignancy characterized by clonal expansion and differentiation arrest in myeloid progenitor cells. Despite advancements in chemotherapy, allogeneic hematopoietic stem cell transplantation, and post-remission maintenance therapies, the long-term survival remains unsatisfactory with high rates of relapse and refractory. These therapeutic challenges are mediated by multiple factors, including the complexity of the cellular hierarchies in AML, the interaction of leukemic stem cells (LSCs) with the bone marrow niche, inflammation, and immune evasion mechanisms. Further, the absence of specific surface markers that distinguish LSCs from normal hematopoietic stem cells, together with LSCs' …

Cost Savings Associated With Aspirin Deprescribing Among Patients Receiving Warfarin, Virginia Falvello, Geoffrey D. Barnes, Josh Errickson, Xiaokui Gu, Ang Li, Mona Ali, Brian Haymart, Scott Kaatz, James B. Froehlich, Bonnie Cheng, Michael Thompson, Jordan Schaefer

Conference Presentation Abstracts

Background : From 2017-2018 the Michigan Anticoagulation Quality Improvement Initiative (MAQI2) implemented a multicenter quality improvement project to improve guideline concordant aspirin use among warfarin treated patients with atrial fibrillation and/or venous thromboembolic disease. After 48 months of follow-up, this intervention was associated with reduced bleeding but no increase in thrombosis. The cost savings of this intervention has not been assessed. Aims : To determine insurance payments associated with adverse bleeding and thrombotic events and estimate the potential reduction in payments associated with aspirin deprescribing. Methods : Insurance reimbursement data from the MAQI2 cohort was identified by perfect match of …

Long Term Outcomes Of A Multicenter Aspirin Deprescribing Intervention, Avilasha Sinha, Josh Errickson, Xiaokui Gu, Mona Ali, Christopher Giuliano, Brian Haymart, Scott Kaatz, Deborah Decamillo, Noelle Ryan, James Froehlich, Geoffrey Barnes, Jordan Schaefer

Conference Presentation Abstracts

Background : From 2017 – 2018, the Michigan Anticoagulation Quality Improvement Initiative (MAQI2) implemented a multicenter quality improvement project to reduce excess aspirin use among patients on warfarin. Analysis 24 months post-intervention showed significant reductions in aspirin use and the intervention was associated with improved bleeding outcomes. It was unclear if these outcomes would be sustained. Aims : To evaluate pre- and post- intervention aspirin use, bleeding, and thrombotic outcomes, now with up to 84 months of follow-up data. Methods : Included patients were adults on long-term warfarin for atrial fibrillation and/or venous thromboembolism without an apparent indication for aspirin. …

Fda Approves Lecanemab-Irmb Maintenance Dosing For Early Alzheimer’S Disease Treatment, Jordyn Linfield, Giang Nguyen, Ashley Jacob, Andrew Johnson, Maria Nguyen, Sara Ha, Joshua Honaker, Samantha Mccord, Kelly Kroustos

Pharmacy and Wellness Review

Alzheimer’s disease (AD) is the most prevalent neurodegenerative disorder and is associated with progressive and irreversible cognitive decline that begins with memory lapses leading to physical and functional impairment. The conventional therapies that have been used for the treatment from Alzheimer's Disease include acetylcholinesterase inhibitors and memantine, but additional therapy options are being developed. Lecanemab, brand name Lequembi, is currently a Food and Drug Administration (FDA) approved humanized monoclonal antibody for the treatment of Alzheimer’s disease and indicated for mild cognitive impairment (MCI) or mild dementia. While there is impactful aid for treatment, lecanemab has three significant adverse reactions, which …

Comparison Of Propofol Microbial Contamination Following Treatment With Drug Disposal Devices, Ransome Van Der Hoeven, Alan L Myers

Faculty, Staff and Student Publications

Background: Pharmaceutical waste represents a major burden to the health care system and environment. Proper drug waste disposal devices are vitally needed, especially for propofol solutions that inherently carry a high risk of microbial contamination.

Objectives: The aims of this study were to compare the capabilities of 2 drug disposal systems for decontamination of propofol solutions inoculated with medical pathogens and assess chemical degradation of propofol after treatment with Fenton reagents.

Methods: Standard microbiological assays were used to assess survival and growth of Escherichia coli and Candida albicans inoculated into propofol solutions. Both a prototype instrument and a commercially marketed …

Bridging Oral And Systemic Health: Exploring Pathogenesis, Biomarkers, And Diagnostic Innovations In Periodontal Disease, Max Foroughi, Mahmoud Torabinejad, Nikola Angelov, David M. Ojcius, Keykavous Parang, Marcus Ravnan, Jerika Lam

Pharmacy Faculty Articles and Research

Purpose

This narrative review explores the multifaceted links between periodontal diseases (gingivitis and periodontitis) and systemic health conditions, including cardiovascular disease, diabetes, adverse pregnancy outcomes, Alzheimer’s disease, cancers, rheumatoid arthritis, and respiratory infections. It aims to synthesize evidence on how local oral infections exert systemic effects and evaluate the potential of diagnostic technologies to monitor these interactions.

Methods

This narrative review synthesizes current scientific literature on periodontal disease pathogenesis, focusing on key pathogens (e.g., Porphyromonas gingivalis, Fusobacterium nucleatum) and their roles in driving local and systemic inflammation via virulence factors and microbial dysbiosis. It examines biomarker-based diagnostic approaches …

An Exploratory Pharmacogenetic Pilot Study Of Two Reverse Transcriptase Inhibitors, Tenofovir Alafenamide Fumarate And Tenofovir Disoproxil Fumarate, Derek E. Murrell, Benjamin C. Kennard, Maria E. Bertoni, David B. Cluck, Jonathan P. Moorman, Stacy D. Brown, Keshang Wang, Michelle M. Duffourc, Sam Harirforoosh

Pharmacy Faculty Articles and Research

Background and Objectives

The nucleoside reverse transcriptase inhibitors tenofovir alafenamide fumarate and tenofovir disoproxil fumarate are frequently employed in treating human immunodeficiency virus. Further, each form of tenofovir requires laboratory monitoring to determine efficacy and tolerability among patients. This study sought to investigate the relationship, if any, of single nucleotide polymorphisms (SNPs) and selected clinical parameters.

Methods

The study population, predominantly Caucasian males with a median age of 53.0 years [interquartile range 46.0–59.0], was assayed for genetic variations using an iPLEX ADME PGx Pro v1.0 Panel.

Results

Although several SNP relationships were found with both forms of tenofovir, many of …

Targeting Neuronal Nitric Oxide Synthase (Nnos) As A Novel Approach To Enhancing The Anti-Melanoma Activity Of Immune Checkpoint Inhibitors, Anika R. Patel, Shirley Tong, Kate Alison Lozada, Amardeep Awasthi, Richard B. Silverman, Jennifer Totonchy, Sun Yang

Pharmacy Faculty Articles and Research

Background and Objectives: Neuronal nitric oxide synthase (nNOS) overexpressed in melanoma plays a critical role in disease progression. Our previous studies demonstrated that nNOS inhibitors exhibited potent anti-melanoma activity and regulated PD-L1 expressions in the presence of interferon-gamma (IFN-γ). However, the role of nNOS in the melanoma immune response has not been well defined. Methods: Changes in gene expression profiles after nNOS inhibitor treatment were determined by transcriptomic analysis. A melanoma mouse model was used to determine the effects of nNOS inhibition on peripheral T cells and the in vivo anti-tumor activity of combining nNOS inhibitors with immune …

Integrative Computational Modeling Of Distinct Binding Mechanisms For Broadly Neutralizing Antibodies Targeting Sars-Cov-2 Spike Omicron Variants: Balance Of Evolutionary And Dynamic Adaptability In Shaping Molecular Determinants Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

In this study, we conducted a comprehensive analysis of the interactions between the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein and four neutralizing antibodies—S309, S304, CYFN1006, and VIR-7229. Using integrative computational modeling that combined all-atom molecular dynamics (MD) simulations, mutational scanning, and MM-GBSA binding free energy calculations, we elucidated the structural, energetic, and dynamic determinants of antibody binding. Our findings reveal distinct dynamic binding mechanisms and evolutionary adaptation driving the broad neutralization effect of these antibodies. We show that S309 targets conserved residues near the ACE2 interface, leveraging synergistic van der Waals and electrostatic interactions, while S304 focuses on …