Olysio (simeprevir) / J&J, Medivir - LARVOL DELTA

Integrated bioinformatics and molecular docking identify novel key genes, pathways, and potential candidate drugs in papillary thyroid carcinoma. (PubMed, J Genet Eng Biotechnol) - "According to docking analysis, Olysio, Gabapentin, Naldemedine, Imatinib and Enzacamene were drugs that exhibited strong interactions with the target proteins. The findings of the current study offer that FN1, DPP4, CD36, KIT, ITGA2 and hsa-miR-124-3p may be novel biosignatures and therapeutic targets for PTC. In addition, it was demonstrated that discovered pharmaceuticals may be employed as prospective PTC treatments."

Journal • Oncology • Solid Tumor • Thyroid Gland Carcinoma • Thyroid Gland Papillary Carcinoma • CD36 • ITGA2 • MIR124-2 • MIR124-3 • SCARB1

Structure prediction and drug screening targeting monkeypox virus polymerase and surface proteins. (PubMed, J Comput Aided Mol Des) - "The global outbreak and ongoing spread of the monkeypox virus (MPXV) have highlighted the urgent need for effective antiviral therapeutics...Three compounds, including cepharanthine, eltrombopag, and simeprevir, exhibited measurable A35R‑associated binding signals with equilibrium dissociation constants (KD) in the micromolar range...However, no antiviral activity has been demonstrated for these compounds; therefore, the three hit compounds warrant further optimization and biological evaluation. Our integrated approach provides a framework for rapid drug screening against emerging viral threats."

Journal • Preclinical • Infectious Disease

Repurposing simeprevir uncovers a druggable KPNB1-p65-BCL2 survival axis in cancer. (PubMed, Cell Chem Biol) - "Through screening of an FDA-approved compound library, we uncovered simeprevir (Sim) and lusutrombopag (Lus) as direct KPNB1 inhibitors that disrupt its import complex assembly. Analysis of The Cancer Genome Atlas (TCGA) datasets substantiated the clinical relevance of the KPNB1-p65-Bcl-2 axis. Our study elucidates a therapeutically targetable KPNB1-p65-Bcl-2 survival axis in multiple cancers and establishes a foundation for developing next-generation KPNB1 inhibitors."

IO biomarker • Journal • Oncology • BCL2 • KPNB1 • RELA

Deep learning-based prediction of drug-target interactions between antiviral drugs and SARS-CoV-2 proteins using an image-based representation approach. (PubMed, Comput Biol Chem) - "Results consistently identified five antivirals - MK-5172 (Grazoprevir), Simeprevir, Lopinavir, Etravirine, and Atazanavir - as top-ranked candidates across all targets. Comparative analysis with the MT-DTI model demonstrated competitive and, in several cases, superior ranking performance despite a simpler architecture. Importantly, these predictions are supported by independent experimental and clinical evidence, highlighting the potential of image-based representations as a computationally efficient and biologically meaningful approach for drug-target interaction prediction and drug repurposing."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Loss of KLF15 expression characterizes proximal tubule injury in cisplatin-induced acute kidney injury: A multi-omics study. (PubMed, Curr Res Toxicol) - "Nephrotoxicity is a common side effect of cisplatin (CSP), a widely-used anti-tumor chemotherapy drug. Furthermore, virtual screening identified 6 drugs, including Simeprevir, Lomitapide, and Avodart, as potential high-affinity compounds targeting human KLF15. In conclusion, our study indicates that the downregulation of KLF15 is a prominent molecular feature in CSP-induced AKI, associated with metabolic failure and injury in proximal tubules."

Journal • Acute Kidney Injury • Nephrology • Oncology • Renal Disease • KLF5

Re-Profiling and Re-purposing of FDA-Approved AntiViral Agents Against Neurological Targets of Memory and Cognition: Molecular Docking and Simulation Approach. (PubMed, CNS Neurol Disord Drug Targets) - "Based on the applied computational techniques on 69 FDA-approved agents, including molecular docking, SWISS-ADME, and MDS, we identified saquinavir, simeprevir, and paritaprevir as potential molecules modulating the action of AChE and BuChE to restore memory and cognition. Hence, it is supposed that these agents may serve as anti-Alzheimer agents. Further investigations are needed to find their therapeutic potential in in vitro and in vivo animal models."

FDA event • Journal • Alzheimer's Disease • CNS Disorders • Dementia • Infectious Disease • Pain

FRI-STC: Impact of Interferon Free Regimens in Patients With Chronic HCV and Successfully Treated HCC (clinicaltrials.gov) - P3 | N=150 | Completed | Sponsor: National Hepatology & Tropical Medicine Research Institute | Unknown status ➔ Completed

Trial completion • Hepatitis C • Hepatocellular Cancer • Infectious Disease • Oncology • Solid Tumor

Machine Learning and Molecular Modeling for Drug Repurposing Targeting Potential PI3Kα Inhibitors in Post-CoViD-19 Pulmonary Fibrosis. (PubMed, ACS Omega) - "Our virtual screening identified five promising drugs, with simeprevir and ceritinib demonstrating the most favorable free energy binding affinities (ΔG bind = -33.0 ± 3.2 kcal/mol and -25.2 ± 2.4 kcal/mol, respectively) and stable interactions within the enzyme's kinase domain. These findings highlight simeprevir and ceritinib as strong candidates for PI3Kα inhibition, warranting further experimental investigation for their potential use in treating post-CoViD-19 fibrotic conditions."

Journal • Fibrosis • Immunology • Infectious Disease • Novel Coronavirus Disease • Pulmonary Disease • Respiratory Diseases • PIK3CA

Repurposing of FDA-Approved Drugs to Identify Potential NS2B/NS3 Protease Inhibitors against Dengue Virus: In Silico and In Vitro Evaluation. (PubMed, Acta Trop) - "The three hits, Simeprevir, Saquinavir, and Dolutegravir of were subsequently evaluated for their cytotoxicity and antiviral activity in Vero cells, using MTT and infectivity-based assays, respectively. This study reflects on the potential of Dolutegravir as a dengue protease inhibitor and also indicates the efficacy of drug repurposing as a drug discovery strategy in the paradigm of antiviral discovery. Dolutegravir was identified as a potential candidate against DENV-2, and additional research is needed with molecular dynamics, mechanistic inquiry, and in vivo support investigation."

FDA event • Journal • Preclinical • Dengue Fever • Infectious Disease

Development of a novel iCasp9 kill switch for safer cell therapies (ESGCT 2024) - "Furthermore, when SIM-iCasp9-expressing tumour cells are implanted into mice, administration of a single dose of simeprevir led to complete tumour regression. Kill switches such as this are helping to drive these next generation cell therapies to the clinic by improving safety to the patients."

Hematological Malignancies • Solid Tumor • CASP9

Drug Repurposing: In Vitro Evaluation of Simeprevir as a Novel Antiviral Drug Against Severe Fever With Thrombocytopenia Syndrome Virus. (PubMed, J Med Virol) - "Simeprevir, Novobiocin, and Levofloxacin hydrochloride demonstrated significant antiviral activity (EC50: 0.009774, 25.12, and 46.30 μM, respectively) with minimal cytotoxicity. Although these three small-molecule drugs show promise for SFTSV treatment, further in vivo studies are necessary to confirm their safety and optimize their structures. Our findings highlight the potential of drug repurposing as a strategy for developing effective therapies against emerging viral infections."

Journal • Preclinical • Hematological Disorders • Infectious Disease • Thrombocytopenia

Molecular chameleons adaptability in target binding (ACS-Fall 2025) - "Due to their flexible structure, these modalities often behave like molecular chameleons, which have been shown to be important for bioavailability since they can change their conformations based on the polarity of their solvation environment.In this presentation, we will showcase our exploration of the conformational adaptability in target binding of three known molecular chameleons, paritaprevir, grazoprevir, and simeprevir, by evaluating their experimentally determined microcrystal electron diffraction (MicroED) structures, solution-state conformations from NMR spectroscopy, and target-bound structures, in molecular docking studies. This offers a framework for optimizing drug selectivity and improving therapeutic efficacy. Furthermore, it provides a pathway toward rationalizing drug optimization for molecular chameleons, facilitating the safe use of these inhibitors while broadening their potential in antiviral and cancer-target applications."

Infectious Disease • Respiratory Diseases

Molecular chameleons adaptability in target binding. (PubMed, Struct Dyn) - "In this study, we explore the conformational adaptability in target binding of the three known molecular chameleons, paritaprevir, grazoprevir, and simeprevir, by docking their experimental crystal structures, solution conformations, and target-bound structures into multiple protein targets, including human drug transporters associated with drug-drug interactions and COVID-19 related proteins. Our findings reveal that the macrocyclic core conformational class, or "chameleonic group," determines the overall pharmacophore conformations and influences the conformational changes required for binding to various proteins. These insights provide a pathway toward rationalizing drug optimizations for molecular chameleons as well as offering specific guidance for improving Hepatitis C virus nonstructural protein 3/4A inhibitors, including providing a starting point for their COVID-19 repurposing and cancer therapy."

Journal • Hepatitis C • Infectious Disease • Novel Coronavirus Disease • Oncology

Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study. (PubMed, Int J Fertil Steril) - "Although these six drugs appear to be promising candidates for modulating endometriosis, Ivermectin is more likely to effectively inhibit ISL2."

Journal • Endometriosis • Gynecology • Women's Health

Identification of nsp16 inhibitors of SARS -CoV-2, SARS -CoV-1 and MERS-CoV from FDA-approved drugs using in silico and in vitro methods. (PubMed, Biomed Pharmacother) - "Nilotinib and simeprevir interacted with nsp16 protein of all three coronaviruses, viz., SARS-CoV-2, SARS-CoV-1, and MERS-CoV, suggesting their potential to act as pan-coronavirus inhibitors. The drugs inhibited the virus with IC50 values ranging between 8.34 and 36.1 µM when tested against a clinical isolate of SARS-CoV-2 in cell culture."

FDA event • Journal • Preclinical • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Reviving the Past: Targeting FliN in Uropathogenic Escherichia coli for Next-Gen UTI Therapies (ASM Microbe 2025) - "Based on the interactional analysis, binding energy, and constant inhibition, three drugs, namely Olysio, Telithromycin, and Rucaparib, were designated as the best inhibitors. Further in vitro and in vivo studies are needed to confirm its anti-bacterial activity and use as a potential antimicrobial drug against urinary tract infections caused by E. coli."

Infectious Disease • Nephrology

Reviving the Past: Targeting FliN in Uropathogenic Escherichia coli for Next-Gen UTI Therapies (ASM Microbe 2025) - "Based on the interactional analysis, binding energy, and constant inhibition, three drugs, namely Olysio, Telithromycin, and Rucaparib, were designated as the best inhibitors. Further in vitro and in vivo studies are needed to confirm its anti-bacterial activity and use as a potential antimicrobial drug against urinary tract infections caused by E. coli."

Infectious Disease • Nephrology

Repurposing of approved drugs towards Nipah virus treatment: an in silico docking, molecular dynamics simulation and a MM/GBSA approach. (PubMed, In Silico Pharmacol) - "Binding affinities and 2D interaction profiles were analyzed, revealing five promising candidates: Saquinavir, Nelfinavir, Simeprevir, Paritaprevir, and Tipranavir. To evaluate their efficacy and contribute to the development of effective antiviral treatments against NiV, further in vivo testing in animal models and human trials is recommended. The online version contains supplementary material available at 10.1007/s40203-025-00371-z."

Journal • CNS Disorders • Infectious Disease

The Pattern of Renal Involvement in Relapsing Cryoglobulinemic Vasculitis After Successful Sustained Viral Response by Direct-Acting Antiviral Treatments (ERA 2025) - "From 2015 to 2020, patients received the following DAA protocols: Sofosbuvir + either Simeprevir, Daclatasvir, Ledipasvir, or Ribavirin. Relapsing cases were associated with more aggressive clinical and pathological renal manifestations. Membranoproliferative & Crescentic GN were the most common glomerular lesions in relapsing cases."

Complement-mediated Rare Disorders • Hepatitis B • Hepatology • Human Immunodeficiency Virus • Infectious Disease • Inflammation • Nephrology • Pain • Renal Disease • Rheumatology • Vasculitis

A dose exploration and dose expansion phase Ib/II study to evaluate oral HTMC0435 tablets in combination with platinum and etoposide in patients with extensive stage small cell lung cancer (ChiCTR) - P1/2 | N=74 | Recruiting | Sponsor: The First Affiliated Hospital of Zhengzhou University; Shanghai Yidian Pharmaceutical Technology Development Co., Ltd.

New P1/2 trial • Lung Cancer • Oncology • Small Cell Lung Cancer • Solid Tumor

Efficacy and safety of HTMC0435 combination with temozolomide in relapsed extensive-stage small-cell lung cancer (ES-SCLC): A phase Ib/II study. (ASCO 2025) - P1b/2 | "This combination of HTMC0435 and TMZ showed promising anti-tumor activity and manageable safety both in platinum-sensitive and platinum-resistant SCLC patients. Clinical trial information: NCT05728619. Research Sponsor: Shanghai Yidian Pharma."

Clinical • P1/2 data • Anemia • Leukopenia • Lung Cancer • Neutropenia • Oncology • Small Cell Lung Cancer • Solid Tumor • Thrombocytopenia

An eco-friendly chemometrics assisted UV spectrophotometric method for simultaneous determination of sofosbuvir, simeprevir and ledipasvir in pharmaceuticals. (PubMed, BMC Chem) - "Greenness assessment confirmed the method's environmental advantages with superior scores in multiple sustainability metrics (Analytical GREEnness metric, AGREE: 0.75; Modified Green Analytical Procedure Index, MOGAPI: 78; RGB12 whiteness score: 94.2) compared to conventional chromatographic techniques (AGREE: 0.63-0.65, MOGAPI: 66-72, RGB12: 76.9-83.3). These findings establish the proposed method as a rapid, sensitive, and eco-friendly alternative for routine quality control of these critical hepatitis C drugs."

Journal • Hepatitis C • Infectious Disease • Inflammation

SWITCH-1: Switching Regimen in Treating Cirrhotic HCV GT1b Subjects (clinicaltrials.gov) - P2 | N=138 | Completed | Sponsor: Humanity and Health Research Centre | Recruiting ➔ Completed | Trial completion date: Dec 2022 ➔ Oct 2024 | Trial primary completion date: Oct 2022 ➔ Oct 2024

Trial completion • Trial completion date • Trial primary completion date • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Elongation factor Tu promotes the onset of periodontitis through mediating bacteria adhesion. (PubMed, NPJ Biofilms Microbiomes) - "Furthermore, we first found that simeprevir, an FDA-approved drug, binds to the "Barrel-like adhesion domain" of EF-Tu and effectively inhibits the protein's surface adhesion and secretory pathways. Simeprevir showed the ability to inhibit dental plaque formation and provided prevention and treatments for periodontitis."

Journal • Dental Disorders • Periodontitis

Exploring the potential of direct-acting antivirals against Chikungunya virus through structure-based drug repositioning and molecular dynamic simulations. (PubMed, Comput Biol Med) - "Our findings suggest repurposing hepatitis C virus (HCV) antivirals, specifically Simeprevir (SIM) and voxilaprevir (VOX), could be effective against CHIKV...To validate the results of our computational study, we evaluated the antiviral efficacy of SIM and VOX in vitro, both as monotherapies and in combination with ribavirin (RIBA)...Furthermore, the synergistic effects suggest that combining SIM and VOX with RIBA may provide a more effective therapeutic strategy than using either drug alone. Further research is necessary to optimize treatment protocols and improve outcomes for patients affected by CHIKV."

Journal • Chikungunya • Hepatitis C • Hepatology • Infectious Disease • Inflammation