elbasvir (MK-8742) / Merck (MSD) - LARVOL DELTA

In silico screening of potential FGF2 inhibitors for cancer therapy. (PubMed, In Silico Pharmacol) - "Molecular docking study showed Elbasvir (1) to exhibit the strongest binding affinity (-8.1 kcal/mol), followed by Velpatasvir (2) (-7.6 kcal/mol), Daclatasvir (3) (-7.5 kcal/mol), Ritonavir (4) (-6.2 kcal/mol), Paliperidone Palmitate (5) (-5.9 kcal/mol), Saralasin (6) (-5.4 kcal/mol), Nystatin (8) (-5.2 kcal/mol), and Cobicistat (-5.1 kcal/mol)...Overall, the study provides mechanistic insights into the molecular interactions between FGF2 and these candidate drugs, highlighting the promising potential of compounds 1-6 and 8 for subsequent in vitro validation in cancer therapeutics. The online version contains supplementary material available at 10.1007/s40203-025-00495-2."

Journal • Acute Myelogenous Leukemia • Brain Cancer • Breast Cancer • Gastric Cancer • Glioblastoma • Hematological Malignancies • Leukemia • Lung Cancer • Nasopharyngeal Carcinoma • Non Small Cell Lung Cancer • Oncology • Solid Tumor • FGF2 • FGFR

Targeting Telomere Shelterin Protein TPP1 with Elbasvir: Induction of Autophagy and Suppression of Esophageal Cancer Tumorigenesis. (PubMed, Anticancer Agents Med Chem) - "TPP1 emerges as a compelling diagnostic indicator and a potential treatment focus in esophageal cancer, with Elbasvir offering promise as a novel therapeutic agent."

Journal • Esophageal Cancer • Esophageal Squamous Cell Carcinoma • Oncology • Squamous Cell Carcinoma • TPP1

Potential Inhibitors of SARS-CoV-2 Developed through Machine Learning, Molecular Docking, and MD Simulation. (PubMed, Med Chem) - "The results emphasize the efficacy of integrating molecular docking, machine learning, and molecular dynamics simulations in facilitating the rapid identification of novel inhibitors. PubChem ID: 23658468 demonstrates robust binding affinity to ACE2 and favorable pharmacokinetic properties, establishing it as a promising candidate for further investigation."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Structural insight into the conversion of DhNik1, a hybrid histidine kinase from Debaryomyces hansenii to a cytotoxic phosphatase conformation for novel antifungal agent. (PubMed, J Mol Biol) - "The structure of DhNik1CT was used for virtual screening to identify a small molecule which modulates the activity of DhNik1 towards cytotoxicity. Taken together, present study shows that the conversion of HHK3 to a toxic conformation by a small molecule is a feasible approach for discovering novel antifungal drug."

Journal

Prevalence of resistance-associated substitutions (RAS) in hepatitis C virus in the Former Soviet Union countries. (PubMed, BMJ Open Gastroenterol) - "The high prevalence of HCV genotypes 1b and 3a in the FSU region and the presence of specific RASs should be considered when determining the most effective treatment regimen for HCV-infected individuals in the FSU countries."

Journal • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Exploring bacterial key genes and therapeutic agents for breast cancer among the Ghanaian female population: Insights from In Silico analyses. (PubMed, PLoS One) - "Subsequently, the bKG-guided top ranked 10 drug molecules Digitoxin, Digoxin, Ledipasvir, Suramin, Ergotamine, Venetoclax, Nilotinib, Conivaptan, Dihydroergotamine, and Elbasvir were identified using molecular docking analysis. The stability of top-ranked three drug-target complexes (Digitoxin-pykA, Digoxin-mdh, and Ledipasvir-pgi) were confirmed through the molecular dynamics simulation studies. Therefore, these findings might be useful resources to the wet-lab researchers for further experimental validation on bacterial therapies against BC."

Journal • Breast Cancer • Infectious Disease • Oncology • Solid Tumor

Drugs for hepatitis C virus infection. (PubMed, Med Lett Drugs Ther) - No abstract available

Journal • Addiction (Opioid and Alcohol) • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Table 3: Some drug interactions with DAAs for HCV infection. (PubMed, Med Lett Drugs Ther) - No abstract available

Journal • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Figure 1: Treatment of hepatitis C virus infection in treatment-naive adults. (PubMed, Med Lett Drugs Ther) - No abstract available

Journal • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Analysis of the susceptibility of refractory hepatitis C virus resistant to nonstructural 5A inhibitors. (PubMed, Sci Rep) - "Compared with the WT, the Q24K/L28M/R30Q/A92K RASs was 36,000-fold resistant to daclatasvir, 440,000-fold resistant to ledipasvir, 6300-fold resistant to velpatasvir, 3100-fold resistant to elbasvir, and 1.8-fold resistant to pibrentasvir. Furthermore, a combination of pibrentasvir and sofosbuvir showed therapeutic efficacy against these RASs. Combination regimens may eradicate HCV with NS5A Q24K/L28M/R30E/A92K RASs."

Journal • Hepatitis C • Hepatology • Infectious Disease • Inflammation

Genomic and computational-aided integrative drug repositioning strategy for EGFR and ROS1 mutated NSCLC. (PubMed, Int Immunopharmacol) - "Following, virtual screening and redocking analysis, Elbasvir, Ledipasvir, and Lomitapide drugs for EGFR mutants (>-10.8 kcal/mol) while Indinavir, Ledipasvir, Lomitapide, Monteleukast, and Isavuconazonium for ROS1 mutants (>-8.8 kcal/mol) were found as putative inhibitors. Furthermore, classical molecular dynamics simulation and endpoint binding energy calculation support the considerable stability of the selected docked complexes aided by substantial hydrogen bonding and hydrophobic interactions in comparison to the respective control complexes. Conclusively, the repositioned FDA-approved drugs might be beneficial alone or in synergy to overcome acquired resistance to EGFR and ROS1-positive lung cancers."

Journal • Tumor mutational burden • Lung Cancer • Non Small Cell Lung Cancer • Oncology • Solid Tumor • EGFR • ROS1 • TMB

Discovery of Bacterial Key Genes from 16S rRNA-Seq Profiles That Are Associated with the Complications of SARS-CoV-2 Infections and Provide Therapeutic Indications. (PubMed, Pharmaceuticals (Basel)) - "Then, we detected bKG-guided top-ranked eight drug molecules (Bemcentinib, Ledipasvir, Velpatasvir, Tirilazad, Acetyldigitoxin, Entreatinib, Digitoxin, and Elbasvir) by molecular docking. Finally, the binding stability of the top-ranked three drug molecules (Bemcentinib, Ledipasvir, and Velpatasvir) against three receptors (hldD, mlaA, and lptD) was investigated by computing their binding free energies with molecular dynamic (MD) simulation-based MM-PBSA techniques, respectively, and was found to be stable. Therefore, the findings of this study could be useful resources for developing a proper treatment plan against bacterial co-/super-/secondary-infection in SARS-CoV-2 infections."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Investigating subtypes of lung adenocarcinoma by oxidative stress and immunotherapy related genes. (PubMed, Sci Rep) - "We focused on HSPE1, which was designated as the hub gene due to its paramount importance in the SVM model, and computed the docking structures for four compounds: ZINC3978005 (Dihydroergotamine), ZINC52955754 (Ergotamine), ZINC150588351 (Elbasvir), and ZINC242548690 (Digoxin). Our study identified two subtypes of LUAD patients based on oxidative stress and immunotherapy-related genes. Our findings provided subtype-specific therapeutic strategies."

IO biomarker • Journal • Lung Adenocarcinoma • Lung Cancer • Non Small Cell Lung Cancer • Oncology • Solid Tumor • AURKA • BIRC5 • GSTP1 • HSPD1 • NDUFS1

Voyage into uncharted chemical space in drug discovery (ACS-Fall 2023) - "However, only a small fraction of these fit in the Lipinski's Rule of Five which was previously believed to be suitable for small molecule oral drug synthesis. In this presentation, we will discuss the synthetic strategies that enabled us to venture beyond Rule of Five chemical space to discover the NS5A inhibitors Elbasvir and Ruzasvir for the treatment of HCV."

In silico Antivirus Repurposing and its Modification to Organoselenium Compounds as SARS-CoV-2 Spike Inhibitors. (PubMed, Pak J Biol Sci) - "The best-modified ligand was chosen by analyzing the ADME-Tox property, RMSD value and binding energy value. <b></b> The best three unmodified ligands, Ombitasvir, Elbasvir and Ledipasvir, have a binding energy value of -15.8065, -15.3842 and -15.1255 kcal mol¹, respectively and the best three modified ligands ModL1, ModL2 and ModL3 has a binding value of -15.6716, -13.9489 and -13.2951 kcal mol¹, respectively with an RMSD value of 1.7109 Å, 2.3179 Å and 1.7836 Å."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Potential drug candidates as P-glycoprotein inhibitors to reverse multidrug resistance in cancer: an in silico drug discovery study. (PubMed, J Biomol Struct Dyn) - "The pharmacokinetic properties of the identified drugs were predicted and demonstrated good ADMET characteristics. Overall, these results indicated that valspodar, dactinomycin, elbasvir, temsirolimus, and sirolimus hold promise as prospective P-gp inhibitors and warrant further invitro/invivo investigations."

Journal • Oncology • ABCB1

In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2. (PubMed, Vegetos) - "Phytochemicals such as Tinosponone, Rhoifolin, Rosmanol, Berberin, Nimbin and two other existing drugs Elbasvir and Declatasvir showed higher inhibitory potential in terms of higher binding affinities...Molecular Dynamics simulation of Tinosponone with PLpro has proved the stability and validity of the binding with RMSD value in range of 0.2 nm when it was run for 50 ns using GROMACS. Therefore, Tinosponone could be considered as a potential inhibitor of PLpro of SARS CoV-2."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Evaluations of FDA-approved drugs targeting 3CLP of SARS-CoV-2 employing a repurposing strategy. (PubMed, Comb Chem High Throughput Screen) - "The aim of this article was to explore the FDA approved drugs as repurposing study against 3CLP for COVID-19 management."

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

Applying polypharmacology approach for drug repurposing for SARS-CoV2. (PubMed, J Chem Sci (Bangalore)) - "The identified four drug molecules were also compared with the known drugs namely elbasvir and nafamostat. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected as potential candidates. The online version contains supplementary material available at 10.1007/s12039-022-02046-0."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Evaluation of the Potency of Anti-HIV and Anti-HCV Drugs to Inhibit P-Glycoprotein Mediated Efflux of Digoxin in Caco-2 Cell Line and Human Precision-Cut Intestinal Slices. (PubMed, Pharmaceuticals (Basel)) - "At concentrations of up to 100 µM, asunaprevir, atazanavir, daclatasvir, darunavir, elbasvir, etravirine, grazoprevir, ledipasvir, lopinavir, rilpivirine, ritonavir, saquinavir, and velpatasvir inhibited [H]-digoxin transport in Caco-2 cells and/or in precision-cut intestinal slices prepared from the human jejunum (hPCIS). However, abacavir, dolutegravir, maraviroc, sofosbuvir, tenofovir disoproxil fumarate, and zidovudine had no inhibitory effect...More inhibitors were identified when using digoxin as the ABCB1 probe substrate than when using rhodamine123. However, both approaches had limitations, indicating that inhibitory potency should be tested with at least these two ABCB1 probes."

Journal • Preclinical • Human Immunodeficiency Virus • Infectious Disease • ABCB1

Elucidating the role of N440K mutation in SARS-CoV-2 spike - ACE-2 binding affinity and COVID-19 severity by virtual screening, molecular docking and dynamics approach. (PubMed, J Biomol Struct Dyn) - "To find a potential inhibitor against mutant N440K SARS-CoV-2, a virtual screening process was carried out and found ZINC169293961, ZINC409421825 and ZINC22060839 as the best binding energy compounds. Communicated by Ramaswamy H. Sarma."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Ligand-based quantitative structural assessments of SARS-CoV-2 3CL inhibitors: An analysis in light of structure-based multi-molecular modeling evidences. (PubMed, J Mol Struct) - "As per the GA-MLR model, curcumin, ribavirin, saquinavir, sepimostat, and remdesivir were found to be the potent ones, whereas according to the HQSAR model, lurasidone, saquinavir, lopinavir, elbasvir, and paritaprevir were the highly effective SARS-CoV-2 3CL inhibitors. The binding modes of those repurposed drugs were also justified by the molecular docking, molecular dynamics (MD) simulation, and binding energy calculations conducted by several groups of researchers. This current work, therefore, may be able to find out important structural parameters to accelerate the COVID-19 drug discovery processes in the future."

Journal • Infectious Disease • Novel Coronavirus Disease • Respiratory Diseases

Re-Purposing of Hepatitis C Virus FDA Approved Direct Acting Antivirals as Potential SARS-CoV-2 Protease Inhibitors. (PubMed, J Mol Struct) - "The docked structures were examined and resulted in the identification of six highly promising DAAs i.e. beclabuvir, elbasvir, paritaprevir, grazoprevir, simeprevir, and asunapevir exhibiting high theoretical binding affinity to Mpro from SARS-CoV-2 in comparison to other DAAs. Furthermore, the correlation between binding energies were found in accord with the results from the reported ICs for some DAAs. Overall, the current study provides insight to combat COVID-19 using FDA-approved DAAs as repurposed drugs."

FDA event • Journal • Hepatitis C • Hepatology • Infectious Disease • Inflammation • Novel Coronavirus Disease • Respiratory Diseases

[VIRTUAL] DIRECT ANTIVIRALS CAN ACHIEVE A CURE IN ALL PATIENTS WITH CHRONIC HEPATITIS C DUE TO GENOTYPE 5. (FRENCH MULTICENTRE STUDY.) (AASLD 2021) - "Distribution of patients according to drug combinaisons was: sofosbuvir (SOF)/ledipasvir (LDV) ± ribavirine (RBV) 67, SOF/VEL (velpatasvir) 35, glecaprevir (GLE)/pibrentasvir (PIB) 16, SOF/ DCV (daclatasvir) ± RBV 13, SOF/VEL/VOX (voxilaprevir) 4, SOF/SMP (simeprevir) 1 and grazoprevir (GZR)/elbasvir (EBR)/RBV 1. A high SVR12, 99% (138/139) in intention to treat and 100% (138/138) per protocol, was achieved in HCV GT5 patients treated with a DAA-regimen . This cohort shows that the combination treatments of SOF/LDV, SOF/VEL and GLE/PIB are very efficient in patients infected with HCV GT5."

Clinical • Fibrosis • Hepatitis C • Hepatology • Immunology • Infectious Disease • Inflammation

Macrophomina vaccinii Causes a Basal Stem and Root Rot of Patchouli (Pogostemon cablin) in China. (PubMed, Plant Dis) - "BLASTn searches revealed that 100% identity with the existing sequences of ex-type culture CGMCC3.19503 of Macrophomina vaccinii (ITS, MK687450; EF-1α, MK687426; and TUB, MK687434), respectively. 2019). To our knowledge, this is the first report of M. vaccinii causing basal stem and root rot on patchouli in China and worldwide."

Journal • Dyspepsia • Pain