Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

Authors: Ren W, Luo Z, , Sun Q, Luo G, Wang R, Zhao H, Bian B, Xiao X, Pu Q, Yang S, Yu G
Publication: Peer J
Keywords: heart failure, molecular docking, network pharmacology, Venenum Bufonis
Software: ADMET Predictor®

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating...

Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans

Evaluation of quantitative structure property relationship algorithms for predicting plasma protein binding in humans

Authors: Yun YE, Tornero-Velez R, Purucker ST, Chang DT, Edginton AN
Publication: Computational Toxicology
Keywords: Environmentally relevant chemicals, human health risk assessment, plasma protein binding, Quantitative structure–property relationship (QSPR) models
Software: ADMET Predictor®

The extent of plasma protein binding is an important compound-specific property that influences a compound’s pharmacokinetic behavior and ...

Negative Food Effect of Danirixin: Use of PBPK Modelling to Explore the Effect of Formulation and Meal Type on Clinical PK

Negative Food Effect of Danirixin: Use of PBPK Modelling to Explore the Effect of Formulation and Meal Type on Clinical PK

Authors: Lloyd RS, Hingle MI, Bloomer JC, Charles SJ, Butler JM, Paul A, Zhu X, Miller B, D’Amico D, Donald A, Tal-Singer R, Ambery C
Publication: Pharm Res
Keywords: biopredictive dissolution, clinical formulation, fed state, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics model
Software: ADMET Predictor®, GastroPlus®

To use physiologically-based pharmacokinetic (PBPK) modelling to explore the food effect of different DNX hydrobromide (HBr) hemihydrate salt tablet...

Synthesis of 1,2,3-Triazole Benzophenone Derivatives and Evaluation of in vitro Sun Protection, Antioxidant Properties, and Antiproliferative Activity on HT-144 Melanoma Cells

Synthesis of 1,2,3-Triazole Benzophenone Derivatives and Evaluation of in vitro Sun Protection, Antioxidant Properties, and Antiproliferative Activity on HT-144 Melanoma Cells

Authors: Dias MCF, de Sousa BL, Ionta M, Teixeira RR, Goulart TQ, Ferreira-Silva GG, Pilau EJ, dos Santos MH
Publication: J Braz Chem
Keywords: 1, 2, 3-triazole, antioxidant, Benzophenone, CuAAC reaction, cytotoxicity, photoprotective
Software: ADMET Predictor®

Benzophenones display several biological activities, including antioxidant, anticancer, and photoprotective.

Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment

Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment

Authors: Yun YE, Edginton AN
Publication: J Tox Env Health
Keywords: human health risk assessment, ontogeny of plasma proteins, Pediatric physiologically based pharmacokinetic model, quantitative structure-property relationship
Software: ADMET Predictor®

Pediatric physiologically based pharmacokinetic (PBPK) models facilitate the prediction of PK parameters in children under specific exposure conditions.

Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study

Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study

Authors: Pourzardosht N, Hashemi ZS, Mard-Soltani M, Jahangiri A, Rahbar MR, Zakeri A, Mirzajani E, Khalili S
Publication: J Recept Signal Transduct
Keywords: immune checkpoint blockade, in silico, liothyronine, PD-L1, virtual screening
Software: ADMET Predictor®

The interaction between PD-L1 on tumor cells and the programmed death 1 (PD1) on immune cells helps them to escape the immune system elimination.

Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach

Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach

Authors: Ogidigo JO, Iwuchukwu EA, Ibeji CU, Okpalefe O, Soliman ME
Publication: J Biomol Struct Dyn
Keywords: MMGBA, molecular dynamics simulations, natural phytocompounds, SARS-CoV-2
Software: ADMET Predictor®

At present, there is no cure or vaccine for the devastating new highly infectious severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that has...

Application of the DILIsym® Quantitative Systems Toxicology drug-induced liver injury model to evaluate the carcinogenic hazard potential of acetaminophen

Application of the DILIsym® Quantitative Systems Toxicology drug-induced liver injury model to evaluate the carcinogenic hazard potential of acetaminophen

Authors: Eichenbaum G, Yang K, Gebremichael Y, Howell BA, Murray FJ, Jacobson-Kram D, Jaeschke H, Kuffner E, Gelotte CK, Wikoff D, Atillasoy E
Publication: Regul Toxicol Pharmacol
Keywords: carcinogenicity, celebrate qsp, hazard, mechanism, paracetamol, safety, simulation and modeling, Toxicity
Software: DILIsym®
Division: DILIsym Services

In 2019, the California Office of Environmental Health Hazard Assessment (OEHHA) initiated a review of the carcinogenic hazard potential of acetaminophen.

N-alkyl isatin derivatives: Synthesis, nematicidal evaluation and protein target identifications for their mode of action

N-alkyl isatin derivatives: Synthesis, nematicidal evaluation and protein target identifications for their mode of action

Authors: Kaur K, Utreja D, Dhillon NK, Pathak RK, Singh K
Publication: Pest Biochem Physiol
Keywords: docking, Isatin, Meloidogyne incognita, Nematicidal activity, Phase transfer catalyst
Software: ADMET Predictor®

Meloidogyne incognita is an economically dominant pathogen infesting a wide range of crops curbing their growth and productivity

Mechanistic evaluation of the effect of sodium‐dependent glucose transporter 2 inhibitors on delayed glucose absorption in patients with type 2 diabetes mellitus using a quantitative systems pharmacology model of human systemic glucose dynamics

Mechanistic evaluation of the effect of sodium‐dependent glucose transporter 2 inhibitors on delayed glucose absorption in patients with type 2 diabetes mellitus using a quantitative systems pharmacology model of human systemic glucose dynamics

Authors: Mori‐Anai K, Tashima Y, Nakada Y, Nakamaru Y, Takahata T, Saito R
Publication: Biopharm Drug Dispos
Keywords: diabetes mellitus, quantitative systems pharmacology, SGLT2/1 selectivity, sodium‐dependent glucose transporter, systemic glucose dynamics
Software: ADMET Predictor®

Sodium‐dependent glucose transporter (SGLT) 2 is specifically expressed in the kidney, while SGLT1 is present in the kidneys and small intestine.

What’s New in GastroPlus® v9.8

What’s New in GastroPlus® v9.8

Authors: Miller N
Keywords: ACAT model, additional dosage routes, gastroplus, intraarticular injection model, Ocular Compartmental Absorption and Transit (OCAT™), PBBM modeling, PBPK, Transdermal Compartmental Absorption and Transit (TCAT™) model
Software: GastroPlus®
Division: Simulations Plus

GastroPlus® version 9.8 has the most innovative & integrative software improvements to accelerate drug development through...

Pharmacokinetics, Safety, and Tolerability of Oxfendazole in Healthy Adults in an Open-Label Phase 1 Multiple Ascending Dose and Food Effect Study

Pharmacokinetics, Safety, and Tolerability of Oxfendazole in Healthy Adults in an Open-Label Phase 1 Multiple Ascending Dose and Food Effect Study

Authors: Bach T, Galbiati S, Kennedy JK, Deye G, Nomicos EYH, Codd EE, Garcia HH, Horton J, Gilman RH, Gonzalez AE, Winokur P, An G
Publication: Antimicrobial Agents and Chemotherapy
Keywords: clinical pharmacokinetics, food effect, oxfendazole, soil-transmitted helminthiasis
Software: ADMET Predictor®

Neurocysticercosis and trichuriasis are difficult-to-treat parasitic infections that affect more than 1.5 billion people worldwide. Oxfendazole...

Quantitative Prediction of Cisplatin-Induced Acute Kidney Injury Using RENAsym, a Mechanistic Quantitative Systems Toxicology Model, and Renal Proximal Tubule Epithelial Cell In vitro Assays

Quantitative Prediction of Cisplatin-Induced Acute Kidney Injury Using RENAsym, a Mechanistic Quantitative Systems Toxicology Model, and Renal Proximal Tubule Epithelial Cell In vitro Assays

Authors: Gebremichael Y, Hamzavi N, Woodhead JL, Tallapaka SB, Siler SQ, Howell BA
Conference: American Society of Nephrology (ASN)
Keywords: Acute kidney injury (AKI), DILIsym, QST modeling, RENAsym, Toxicity
Software: RENAsym®
Division: DILIsym Services

Nephrotoxic drugs like cisplatin cause acute kidney injury (AKI) through complex cellular mechanisms that include mitochondrial dysfunction...

Physiologically Based Pharmacokinetic Modeling of Oral Absorption, pH, and Food Effect in Healthy Volunteers to Drive Alpelisib Formulation Selection

Physiologically Based Pharmacokinetic Modeling of Oral Absorption, pH, and Food Effect in Healthy Volunteers to Drive Alpelisib Formulation Selection

Authors: Gajewska M, Blumenstein L, Kourentas A, Mueller-Zsigmondy M, Lorenzo S, Sinn A, Velinova M, Heimbach T
Publication: AAPS J
Keywords: biopharmaceutics, ddI, gastroplus, meal type, mechanistic absorption model, pbbm, PBPK modeling, ph-dependent ddi, physiologically based biopharmaceutics modeling, regulatory submission
Software: GastroPlus®

A physiologically based pharmacokinetic (PBPK) human model for alpelisib, an oral α-specific class I phosphatidylinositol-3-kinase (PI3K) inhibitor...