Recent publications

• Impact of salt on AAV8 capsid aggregation with single-stranded DNA: insights from coarse-grained molecular dynamics simulations June 18, 2025
  This study employed coarse-grained molecular dynamics (CG-MD) simulations to explore the aggregation dynamics of adeno-associated viral (AAV) capsids under various ionic conditions, with a particular focus on the effects of sodium chloride (NaCl) and magnesium chloride (MgCl(2)). Our simulations revealed that AAV8 capsid aggregation was observed at lower concentrations of NaCl (0.05 M) possibly due […]
  Leila Sharifi
• Molecular Dynamics of Lipid Nanoparticles Explored through Solution and Solid-State NMR Spectroscopy and MD Simulations June 11, 2025
  Lipid nanoparticles (LNPs) are a critical platform for nucleic acid delivery, characterized by their kinetic assemblies and structural complexity. In this study, we integrated solution and solid-state NMR with molecular dynamics (MD) simulations to probe lipid dynamics in therapeutic siRNA-encapsulated LNP formulations over a temperature range of 30 °C to -50 °C. Using ¹H-^(13)C cross-polarization […]
  Ryan Schroder
• Mucoadhesive in situ forming Gels: Bridging Formulation design and physiological Realities June 11, 2025
  Thermosensitive mucoadhesive in situ forming gels are sprayable liquids at room temperature, that form hydrogels which can adhere to the mucosal tissue at body temperature. These versatile drug delivery systems can be effectively utilized as localized drug delivery vehicles in the oral cavity. However, conventional methods to assess these products often overlook the influence of […]
  Radha Kulkarni
• The ASO drug olezarsen targets familial chylomicronemia syndrome June 6, 2025
  No abstract
  Jing Jin
• Nanodiscs and solution nuclear magnetic resonance May 27, 2025
  Although membrane proteins constitute a significant portion of the genomes of all species and represent well-validated targets for numerous therapeutic interventions, high-resolution structural knowledge of this class of proteins still falls behind that of their soluble counterparts. Despite serious technological developments in the methods presently available for structural characterizations, as well as decades spent on […]
  Olga Vinogradova
• In vitro-in vivo relationship and microstructural insights into long-acting levonorgestrel intrauterine systems May 19, 2025
  Despite the proven high contraceptive efficacy and safety of levonorgestrel intrauterine systems (LNG-IUSs), no generic versions are currently available in the US market. This is primarily due to the challenges in achieving qualitative and quantitative (Q1/Q2) similarity with the reference listed drug (RLD) stemming from structural and mechanistic complexities, as well as the ultra-long duration […]
  Suraj Fanse
• How could the affordable, reliable and continuous production of lipid nanoparticles revolutionize healthcare? May 6, 2025
  No abstract
  Luke Burroughs
• Deprotonation-Induced Large Fluorescence Turn ON in a 2,4-Bis(benzo[<em>d</em>]thiazol-2-yl)phenol (HBT-BT) Derivative May 5, 2025
  2-(2'-Hydroxyphenyl)benzothiazole (HBT) is an interesting candidate that has been used to develop fluorescent probes with large Stokes' shifts (Δλ > 100 nm) by utilizing excited-state intramolecular proton transfer (ESIPT). The efficiency of the ESIPT process in HBT is dependent on the acidity of the central phenolic group. The possible deprotonation of the enol form of […]
  Kavinda M Arachchige
• Understanding drug release mechanisms of risperidone in situ forming implant depots in rabbits April 28, 2025
  Injectable poly(lactic-co-glycolic acid) (PLGA)-based in situ forming implants are a promising long-acting drug delivery system. They are liquid formulations that solidify through solvent exchange to form drug-PLGA depots that become isolated from the surrounding tissue following injection. There have been limited studies focusing on in vivo drug release mechanisms for this dosage form. However, such […]
  Xiaoyi Wang
• Comparative pharmacokinetics of seven propargyl-linked antifolate antibiotics in the mouse April 10, 2025
  Antimicrobial resistance (AMR) to existing antibiotics poses a critical global health challenge, with significant morbidity and mortality from bacterial infections. Methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant strains (VISA, VRSA) are among the most pressing threats, particularly for vulnerable populations. To combat this crisis, the development of novel therapeutic strategies is imperative. We report the pharmacokinetic […]
  John Hoody
• Recent advancements and future applications of intrauterine drug delivery systems April 7, 2025
  INTRODUCTION: Intrauterine devices (IUDs) are drug-device combination products that are placed inside the uterus above the endometrium. IUDs contain a therapeutic agent used for contraception and have been shown to have other therapeutic benefits. Over the past century, intrauterine drug delivery systems (IUDDS) have revolutionized women's health, and they hold immense growth potential in the […]
  Ashwin Abhang
• Photophysical behaviour and sub-cellular specificity of a pyrene-benzothazolium imaging dye: A study of regio-effect April 6, 2025
  Pyrene-based small-molecule fluorescent dyes have been widely used in biomedical imaging and sensing applications. Among them, pyrene-based π-acceptor (π-A) type probes are an important class of fluorescent dyes due to their ability to produce a large Stokes' shift (Δλ >100 nm) by strong intramolecular charge transfer (ICT) process. In this work, a pyrene-benzothiazolium-based π-A probe […]
  Kavinda M Arachchige
• Aging-induced microstructural evolution in risperidone loaded PLGA microspheres March 30, 2025
  This study demonstrates the application of innovative imaging-based characterization techniques to quantify structural changes as a function of ageing for poly (lactic-co glycolic acid) (PLGA) microspheres. Aging of polymers can potentially alter the performance of polymer-based therapeutics and therefore an understanding of the impact of aging on microsphere structure is important. Correlative focused ion beam […]
  Andrew G Clark
• Inhibition of bromodomain and extra-terminal (BET) proteins with JQ1 exacerbates acetaminophen-induced hepatotoxicity by altering detoxification pathways and oxidative stress responses March 29, 2025
  Acetaminophen (APAP) is a widely used over-the-counter drug for the treatment of fever and pain. At therapeutic doses, APAP has a relatively safe profile. However, at supratherapeutic doses it can produce liver injury and even fatal hepatotoxicity. Antioxidant genes regulated by the Kelch-like ECH-associated protein 1 (KEAP1)-nuclear factor, erythroid 2-like 2 (NRF2) pathway play a […]
  A P Laddha
• Conformational Analyses of the AHD1-UBAN Region of TNIP1 Highlight Key Amino Acids for Interaction with Ubiquitin March 28, 2025
  Tumor necrosis factor ɑ (TNFɑ)-induced protein 3 (TNFAIP3)-interacting protein 1 (TNIP1) is genetically and functionally linked to limiting auto-immune and inflammatory responses. We have shown that TNIP1 (alias A20-binding inhibitor of NF-κB 1, ABIN1), functioning as a hub location to coordinate other proteins in repressing inflammatory signaling, aligns with biophysical traits indicative of its being […]
  Michael L Samulevich
• Structural Insights into the Nonmutagenicity of 2-Haloacetophenone March 27, 2025
  A wide variety of endogenous and exogenous alkylating agents covalently modify DNA to produce N7-alkyl-2'-deoxyguanosine (N7-alkylG) adducts as major DNA lesions. The mutagenic potentials of many N7-alkylG adducts with an intercalatable moiety remain poorly understood. We have discovered that the antiriot agent 2-chloroacetophenone readily reacts with dG to produce N7-acetophenone-dG adducts, implicating the genotoxic properties […]
  Hunmin Jung
• Molecular Insight into Lipid Nanoparticle Assembly from NMR Spectroscopy and Molecular Dynamics Simulation March 26, 2025
  Lipid nanoparticles (LNPs) have emerged as the premier drug delivery system for oligonucleotide vaccines and therapeutics in recent years. Despite their prosperous advancement in research and clinical applications, there is a significant lack of mechanistic understanding of the assembly of lipid particles at the molecular level. In our study, we utilized a combination of solution […]
  Mingyue Li
• Impact on efficacy of target reduction of two FDA-approved ASO drugs by intracellular glucose levels in <em>in vitro</em> cell models March 19, 2025
  Antisense oligonucleotides (ASOs) have emerged as a new therapeutic modality for the treatment of both rare and common human diseases. A significant proportion of the patient population that may benefit from ASO therapy may also have common diseases, such as diabetes mellitus. The potential influence of prevalent diseases on the effectiveness of ASO drugs in […]
  Le Tra Giang Nguyen
• Protocol Development for CRISPR/Cas9 Knockout of the Anti-inflammatory Protein TNIP1 in HaCaT Keratinocytes March 19, 2025
  Gene editing in cultured cells, including the intent of sequence disruption to achieve a functional knockout of the targeted gene, has been greatly facilitated with the advent of Clustered Regularly Interspaced Short Palindromic Repeat (CRISPR)/CRISPR-associated protein 9 (CRISPR/Cas9) technology. Primary cell strains and immortalized cell lines from diverse tissue types have been successfully targeted both […]
  Liam E Carman
• Investigation of structural and dynamic properties of the Butyrophilin BTN3A1/BTN2A1 cytoplasmic complex by ¹⁹F solution NMR March 13, 2025
  Butyrophilin 3A1 (BTN3A1) is an integral membrane protein capable of detecting phosphoantigens, like (E)-4-hydroxy-3-methyl-but-2-enyl diphosphate (HMBPP), through its internal B30.2 domain. Detection of phosphoantigens leads to interactions with butyrophilin 2A1 and the subsequent activation of γδ-T cells. Though crystallography and functional assays have been crucial for determining vital residues of the BTN3A1/HMBPP/BTN2A1 complex, the mechanism […]
  Khiem Nguyen