scholarly journals Extemporaneous Compounding and Physiological Modeling of Amlodipine/Valsartan Suspension

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Wafa’ J. Aabed ◽  
Asma H. Radwan ◽  
Abdel Naser Zaid ◽  
Naser Y. Shraim
Keyword(s):  
In Silico ◽  
In Vitro Dissolution ◽  
Dissolution Properties ◽  
In Silico Modeling ◽  
Microbial Stability ◽  
The Stability ◽  
Extemporaneous Preparation ◽  
Physical And Chemical

Background and Objectives. In case of absent liquid dosage form, crushing a tablet or dispersing a capsule would be the most convenient option for using these drugs in patients with dysphagia difficulties. The aims of the study were to prepare an extemporaneous suspension of amlodipine and valsartan from the available commercial tablets and to evaluate the stability and dissolution properties of the compounded suspension. Method. Amlodipine/valsartan extemporaneous suspension was prepared from available commercial tablets such as Valzadepine®. The dissolution profiles for the extemporaneous preparation and the commercial tablet were determined in different pH media. The physical, chemical, and microbial stability of the compounded formulation was evaluated over one-month period at room temperature. Moreover, in silico modeling using GastroPlus™ software was used to build absorption models for both drugs based on the in vitro dissolution data. The simulated plasma profiles for both active ingredients were compared with the in vivo plasma profiles to examine the similarity of the extemporaneous suspension and the commercial tablets. Results. The amlodipine/valsartan extemporaneous suspension was successfully prepared with acceptable organoleptic properties. The suspension was stable for four-week period preserving its physical and chemical features. The release profiles of valsartan and amlodipine from the suspension were similar to those from source tablet Valzadepine®. In silico modeling predicted the similarity of the extemporaneous suspension and the commercial tablets. Conclusion. Amlodipine/valsartan extemporaneous suspension could be prepared from available commercial tablets. Moreover, GastroPlus™ can be applied along with the in vitro dissolution in order to affirm similarity in extemporaneous compounding situations.

In vitro dissolution method fitted to in vivo absorption profile of rivaroxaban immediate-release tablets applying in silico data

2017 ◽  
Vol 44 (5) ◽  
pp. 723-728 ◽  
Author(s):  
Nathalie R. Wingert ◽  
Natália O. dos Santos ◽  
Sarah C. Campanharo ◽  
Elisa S. Simon ◽  
Nadia M. Volpato ◽  
...  
Keyword(s):  
In Silico ◽  
Immediate Release ◽  
In Vitro Dissolution ◽  
Absorption Profile ◽  
Dissolution Method ◽  
In Vivo Absorption

A comprehensive pharmacokinetic/pharmacodynamics analysis of the novel IGF1R/INSR inhibitor BI 893923 applying in vitro, in vivo and in silico modeling techniques

2016 ◽  
Vol 77 (6) ◽  
pp. 1303-1314 ◽  
Author(s):  
Melanie I. Titze ◽  
Otmar Schaaf ◽  
Marco H. Hofmann ◽  
Michael P. Sanderson ◽  
Stephan K. Zahn ◽  
...  
Keyword(s):  
In Silico ◽  
The Novel ◽  
In Silico Modeling ◽  
Modeling Techniques

Ion transport in tumors under electrochemical treatment: In vivo, in vitro and in silico modeling

2007 ◽  
Vol 71 (2) ◽  
pp. 223-232 ◽  
Author(s):  
L. Colombo ◽  
G. González ◽  
G. Marshall ◽  
F.V. Molina ◽  
A. Soba ◽  
...  
Keyword(s):  
Ion Transport ◽  
In Silico ◽  
Electrochemical Treatment ◽  
In Silico Modeling ◽  
Transport In Tumors

scholarly journals In-Silico Evaluation of Tiryaq-E-Wabai, an Unani Formulation for its Potency against SARS-CoV-2 Spike Glycoprotein and Main Protease

2021 ◽  
Vol 11 (4-S) ◽  
pp. 86-100
Author(s):  
N ZAHEER AHMED ◽  
DICKY JOHN DAVIS ◽  
NOMAN ANWAR ◽  
ASIM ALI KHAN ◽  
RAM PRATAP MEENA ◽  
...  
Keyword(s):  
In Silico ◽  
Dynamics Simulation ◽  
In Vivo Studies ◽  
Spike Glycoprotein ◽  
Unani Medicine ◽  
Main Protease ◽  
Pubchem Database ◽  
The Stability

COVID-19 was originated in Wuhan, China, in December 2019 and has been declared a pandemic disease by WHO. The number of infected cases continues unabated and so far, no specific drug approved for targeted therapy. Hence, there is a need for drug discovery from traditional medicine. Tiryaq-e-Wabai is a well-documented formulation in Unani medicine for its wide use as prophylaxis during epidemics of cholera, plague and other earlier epidemic diseases. The objective of the current study is to generate in-silico evidence and evaluate the potency of Tiryaq-e-Wabai against SARS-CoV-2 spike (S) glycoprotein and main protease (3CLpro). The structures of all phytocompounds used in this study were retrieved from PubChem database and some were built using Marvin Sketch. The protein structure of the SARS-CoV-2 S glycoprotein and 3CLpro was retrieved from the PDB ID: 6LZG and 7BQY respectively. AutoDock Vina was used to predict top ranking poses with best scores. The results of the molecular docking showed that phytocompounds of Tiryaq-e-Wabai exhibited good docking power with spike glycoprotein and 3CLpro. Among tested compounds Crocin from Zafran and Aloin A from Sibr showed strong binding to spike glycoprotein and 3CLpro respectively. Molecular dynamics simulation confirmed the stability of the S glycoprotein-Crocin and 3CLpro-Aloin A complexes. The Unani formulation Tiryaq-e-Wabai has great potential to inhibit the SARS-CoV-2, which have to be substantiated with further in-vitro and in-vivo studies. Keywords: In-silico study, SARS-CoV-2, Tiryaq-e-Wabai, Unani formulation, Crocin, Aloin A

scholarly journals In Vitro Dissolution and in Silico Modeling Shortcuts in Bioequivalence Testing

Pharmaceutics ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 45 ◽  
Author(s):  
Moawia M. Al-Tabakha ◽  
Muaed J. Alomar
Keyword(s):  
Computer Simulation ◽  
In Silico ◽  
Immediate Release ◽  
Pbpk Modeling ◽  
In Vitro Dissolution ◽  
Formulation Development ◽  
Drug Formulations ◽  
Drug Modeling

Purpose: To review in vitro testing and simulation platforms that are in current use to predict in vivo performances of generic products as well as other situations to provide evidence for biowaiver and support drug formulations development. Methods: Pubmed and Google Scholar databases were used to review published literature over the past 10 years. The terms used were “simulation AND bioequivalence” and “modeling AND bioequivalence” in the title field of databases, followed by screening, and then reviewing. Results: A total of 22 research papers were reviewed. Computer simulation using software such as GastroPlus™, PK-Sim® and SimCyp® find applications in drug modeling. Considering the wide use of optimization for in silico predictions to fit observed data, a careful review of publications is required to validate the reliability of these platforms. For immediate release (IR) drug products belonging to the Biopharmaceutics Classification System (BCS) classes I and III, difference factor (ƒ1) and similarity factor (ƒ2) are calculated from the in vitro dissolution data of drug formulations to support biowaiver; however, this method can be more discriminatory and may not be useful for all dissolution profiles. Conclusions: Computer simulation platforms need to improve their mechanistic physiologically based pharmacokinetic (PBPK) modeling, and if prospectively validated within a small percentage of error from the observed clinical data, they can be valuable tools in bioequivalence (BE) testing and formulation development.

scholarly journals An In-Silico, In-Vitro and In-Vivo Combined Approach to Identify NMNATs as Potential Protein Targets of ProEGCG for Treatment of Endometriosis

2021 ◽  
Vol 12 ◽  
Author(s):  
Sze Wan Hung ◽  
Bo Liang ◽  
Yating Gao ◽  
Ruizhe Zhang ◽  
Zhouyurong Tan ◽  
...  
Keyword(s):  
In Silico ◽  
Epigallocatechin Gallate ◽  
Uterine Cavity ◽  
Redox Status ◽  
Therapeutic Effects ◽  
Combined Approach ◽  
Protein Targets ◽  
The Stability

Endometriosis is defined as endometrial tissues found outside the uterine cavity. ProEGCG is a prodrug of Epigallocatechin gallate (EGCG), a potent polyphenol found in green tea. It inhibits the development of endometriotic lesions of mouse model in vivo, with higher efficacy and more remarkable anti-oxidative ability than EGCG. Our study aims to identify the molecular binding targets and pharmacological actions of ProEGCG in treating endometriosis. Protein target interaction study is essential to fully characterize the mechanism of actions, related therapeutic effects, and side effects. We employed a combined approach, starting with an in silico reverse screening of protein targets and molecular docking, followed by in vitro cellular thermal shift assay (CESTA) to assess the stability of protein-small molecule complexes. Then microarray and immunostaining of endometriotic lesions in mice in vivo confirmed the molecular interaction of the selected targets after treatment. Our study identified enzymes nicotinamide nucleotide adenylyltransferase (NMNAT)1 and NMNAT3 as protein targets of ProEGCG in silico and in vitro and were overexpressed after ProEGCG treatment in vivo. These findings suggested that participation in nicotinate and nicotinamide metabolism potentially regulated the redox status of endometriosis via its antioxidative capacities through binding to the potential therapeutic targets of ProEGCG.

scholarly journals Characteristics of Neurokinin-3 Receptor and Its Binding Sites by Mutational Analysis

Biology ◽  
2021 ◽  
Vol 10 (10) ◽  
pp. 968
Author(s):  
Ishwar Atre ◽  
Naama Mizrahi ◽  
Berta Levavi-Sivan
Keyword(s):  
In Silico ◽  
Crucial Role ◽  
Mutational Analysis ◽  
Inhibitory Effect ◽  
Sperm Volume ◽  
Neurokinin 3 Receptor ◽  
The Stability ◽  
And Function

NKB (Neurokinin B) is already known to play a crucial role in fish reproduction, but little is known about the structure and function of NKB receptors. Based on an in silico model of the tilapia NKB receptor Tachykinin 3 receptor a (tiTac3Ra) found in the current study, we determined the key residues involved in binding to tilapia NKB and its functional homologue NKF (Neurokinin F). Despite studies in humans suggesting the crucial role of F2516.44 and M2897.43 in NKB binding, no direct peptide interaction was observed in tilapia homologs. In-silico, Ala mutations on residues F2516.44 and M2897.43 did not influence binding affinity, but significantly affected the stability of tiTac3Ra. Moreover, in vitro studies indicated them to be critical to tiNKB/tiNKF-induced receptor activity. The binding of NKB antagonists to tiTac3Ra both in-vitro and in vivo inhibits FSH (follicle stimulating hormone) and LH (luteinizing hormone) release and sperm production in mature tilapia males. Non-peptide NKB antagonist SB-222200 had a strong inhibitory effect on the Tac3Ra activation. SB-222200 also decreased LH plasma levels; two hours post intraperitoneal injection, changed sperm volume and the ratios of the different stages along the spermatogenesis in tilapia testes.

scholarly journals Deciphering nifedipine in vivo delivery from modified release dosage forms: Identification of food effect

2015 ◽  
Vol 65 (4) ◽  
pp. 427-441 ◽  
Author(s):  
Marija Ilić ◽  
Ivan Kovačević ◽  
Jelena Parojčić
Keyword(s):  
In Silico ◽  
Food Effect ◽  
Drug Product ◽  
Dosage Forms ◽  
In Vitro Dissolution ◽  
Dissolution Testing ◽  
Modified Release ◽  
In Vivo Delivery

Abstract With the increased reliance on in vitro dissolution testing as an indicator of in vivo drug behavior and the trend towards the in silico modeling of dosage form performance, the need for bioperformance dissolution methodology development has been enhanced. Determination of the in vivo drug delivery profile is essential for the bioperformance dissolution test development and in vitro/in vivo correlation modeling, as well as the understanding of absorption mechanisms. The aim of this study was to compare different methods in terms of their usefulness and applicability in deciphering in vivo delivery of nifedipine administered in modified release dosage forms. A detailed survey of publications on nifedipine pharmacokinetics was done and used to identify the magnitude of food effect. In vitro dissolution testing was performed under various experimental conditions. Obtained results indicate the potential for using the developed in silico model coupled with discriminative in vitro dissolution data for identification of the in vivo drug product behavior

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