scholarly journals e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol

2021 ◽  
Vol 9 ◽  
Author(s):  
Suqing Zheng ◽  
Jun Xiong ◽  
Lei Wang ◽  
Dong Zhai ◽  
Yong Xu ◽  
...  

Graphene, as a novel category of carbon nanomaterials, has attracted a great attention in the field of drug delivery. Due to its large dual surface area, graphene can efficiently load drug molecules with high capacity via non-covalent interaction without chemical modification of the drugs. Hence, it ignites prevalent interests in developing a new graphene/graphene oxide (GO)-based drug delivery system (GDDS). However, current design of GDDS primarily depends on the prior experimental experience with the trial-and-error method. Thus, it is more appealing to theoretically predict possible GDDS candidates before experiments. Toward this end, we propose to fuse quantum genetic algorithm (QGA) and quantum mechanics (QM)/semi-empirical quantum mechanics (SQM)/force field (FF) to globally search the optimal binding interaction between the graphene/GO and drug in a given GDDS and develop a free computational platform “e-Graphene” to automatically predict/screen potential GDDS candidates. To make this platform more pragmatic for the rapid yet relatively accurate prediction, we further propose a cascade protocol via firstly conducting a fast QGA/FF calculation with fine QGA parameters and automatically passing the best chromosomes from QGA/FF to initialize a higher level QGA/SQM or QGA/QM calculation with coarse QGA parameters (e.g., small populations and short evolution generations). By harnessing this platform and protocol, systematic tests on a typical GDDS containing an anticancer drug SN38 illustrate that high fabrication rates of hydroxyl, epoxy, and carboxyl groups on a pristine graphene model will compromise the stability of GDDS, implying that an appropriate functionalization rate is crucial for the delicate balance between the stability and solubility/biocompatibility of GDDS. Moreover, automatic GDDS screen in the DrugBank database is performed and elicits four potential GDDS candidates with enhanced stability than the commonly tested GDDS containing SN38 from the computational point of view. We hope that this work can provide a useful program and protocol for experimental scientists to rationally design/screen promising GDDS candidates prior to experimental tests.

Author(s):  
Phan Thi Nghia ◽  
Tran Thi Hai Yen ◽  
Vu Thi Thu Giang

This study develops the in-house specifications of self-nanoemulsifying drug delivery system (SNEDDS) containing rosuvastatin based on the following criteria: description, identification, droplet size (≤200 nm) and polydiversity index (not more than 0.3), drug proportion in the oil phase (≥ 90.0%), assay (≥ 95.0% and ≤105.0% of the labeled amount of rosuvastatin (C22H28FN3O6S). The criteria were validated and the results were suitable for identification and determination of rosuvastatin in SNEDDS. Additionally, the results of the stability study show that the rosuvastatin SNEDDS met the criteria of description, droplet size, PDI, assay and drug rate in the oil phase for 12-month storage under the long-term condition (12 months) and 6 months on accelerated condition. Keywords Rosuvastatin, SNEDDS, specification, droplet size, entrapment efficiency. References [1] A. Luvai, W. Mbagaya, A.S. Hall, I.H. Barth, Rosuvastatin: A Review of the Pharmacology and Clinical Effectiveness in Cardiovascular Disease, Clinical Medicine Insights: Cardiology 6 (2012) 17–33. https://doi.org/10.4137/CMC.S4324. [2] K. Balakumar, C.V. Raghavan, N.T. Selvan, R.H. Prasad, S. Abdu, Self nanoemulsifying drug delivery system (SNEDDS) of Rosuvastatin calcium: Design, formulation, bioavailability and pharmacokinetic evaluation, Colloids and Surfaces B: Biointerfaces. 112 (2013) 337–343. http://dx.doi.org/10.1016/j.colsurfb.2013.08.025. [3] S. Elkadi, S. Elsamaligy, S. Al-Suwayeh, H. Mahmoud, The Development of Self-nanoemulsifying Liquisolid Tablets to Improve the Dissolution of Simvastatin, American Association of Pharmaceutical Scientists 18(7) (2017) 2586–2597. https://doi.org/10.1208/s12249-017-0743-z. [4] D. Patel, K.K. Sawant, Self Micro-Emulsifying Drug Delivery System: Formulation Development and Biopharmaceutical Evaluation of Lipophilic Drugs, Current Drug Delivery 6 (2009) 419–424. https://doi.org/10.2174/156720109789000519. [5] S.D. Maurya, R.K.K. Arya, G Rajpal, R.C. Dhakar, Self-micro emulsifying drug delivery systems (SMEDDS): A review on physico-chemical and biopharmaceutical aspects, Journal of Drug Delivery and Therapeutics 7(3) (2017) 55–65. https://doi.org/10.22270/jddt.v7i3.1453.[6] P. Borman, D. Elder, Q2(R1) Validation of analytical procedures: text and methodology, in: A. Teasdale, D. Elder, R.W. Nims (Eds), ICH quality guidelines: an implementation guide, John Wiley & Sons Inc., Hoboken, 2018, pp. 127-166. [7] United States Pharmacopoeia 41, rosuvastatin tablets monograph.          


2021 ◽  
Vol 12 (5) ◽  
pp. 5811-5820

Diabetes mellitus is a metabolic syndrome characterized by hyperglycemic and increased ROS production, which causes oxidative stress. Catechin isolated from the tea plant has oxidative stress inhibitor activity and anti-diabetic activity with low absorption in circulation systemic. Therefore, it is formulated in a super saturable catechin-self nano emulsifying drug delivery system (SSC-SNEDDS). Stability is one of the factors that affect the safety, quality, and efficacy of SSC-SNEDDS. This study aims to evaluate the stability of the formulated oil phase using oleic acid, croduret as a surfactant, and propylene glycol as a co-surfactant. Stability studies were carried out by several tests, namely heating-cooling cycle assay, freeze-thaw cycle assay, centrifugation, and endurance assay. Droplet characterization in the form of changes in diameter, zeta potential, and mobility in evaluating stability tests using dynamic light scattering-particle size analyzer (DLS-PSA). Real-time stability was also evaluated by observing changes in the infrared spectrum pattern using FTIR-ATR. After the stability test, the emulsion droplet size of SSC-SNEDDS was still below 100 nm and showed good stability. It can be concluded that the formula has a good stability profile.


Author(s):  
Suresh Gande ◽  
S. Srikanth Reddy ◽  
Bhikshapathi D. V. R. N.

Self-nanoemulsifying drug delivery system (SNEDDS) of Nimodipine was developed with the purpose of improving the bioavailability of the drug. Based on the results of Nimodipine solubility studies Peceol, Transcutol P and PEG 400 were optimized as oil, surfactant and co-surfactant for the formulation and Pseudo ternary plots was constructed by Chemix software. Fifteen formulations of Nimodipine SNEDDS prepared and analyzed for particle size, emulsification time, percentage drug release, percentage transmittance, in vitro drug dissolution studies and thermodynamic stability. The optimized Nimodipine SNEDDS formulation (F13) subjected to drug-excipient compatibility studies by FTIR. They are analyzed for zeta potential, SEM and stability. The particle size of optimized Nimodipine SNEDDS formulation was 25.9 nm, PDI is 0.382 and zeta potential -12.7 mV that are optimal for the stability of emulsion. SEM studies of Nimodipine SNEDDS indicated spherical shape and uniform particle distribution. The drug release of formulation F13 (98.25±4.77%) was higher than pure drug (38.49±3.88%). The stability studies indicated no change in drug content, drug release, emulsifying properties and appearance. Hence a potential SNEDDS formulation of Nimodipine developed with increased dissolution rate, bioavailability and solubility.


2019 ◽  
Vol 16 (4) ◽  
pp. 325-330
Author(s):  
Abdelazim Zaghloul ◽  
Ahmed Lila ◽  
Fathy Abd-Allah ◽  
Aly Nada

Background: Self-Emulsifying Drug Delivery System (SEDDS), if taken orally, is expected to self-emulsify in GIT and improve the absorption and bioavailability. Probucol (PB) is a highly lipophilic compound with very low and variable bioavailability. Objective: The objectives of this study were to examine the stability and conduct bioavailability of the prepared Probucol Self-Emulsified Drug Delivery System (PBSEDDS) in human volunteers. Methods: The methods included preparation of different PBSEDDS using soybean oil (solvent), Labrafil M1944CS (surfactant) and Capmul MCM-C8 (co-surfactant). The formulations were characterized in vitro for spontaneity of emulsification, droplet size, turbidity and dissolution in water after packing in HPMC capsules. The optimized formulations were evaluated for stability at different storage temperatures and human bioavailability compared with the drug dissolved in soybean oil (reference). Results: The results showed that formulations (F1-F4) were stable if stored at 20 °C. The mean (n=3) pharmacokinetic parameters for stable formulations were: The Cmax, 1070.76, 883.16, 2876.43, 3513.46 and 1047.37 ng/ml; the Tmax, 7.93, 7.33, 3.96, 3.67 and 4.67 hr.; the AUC (0-t), 41043.41, 37763.23, 75006.26, 46731.36 and 26966.43 ng.hr/ml for F1, F2, F3, F4 and reference, respectively. The percentage relative bioavailability was in this order: F3> F4> F1> F2>. Conclusion: In conclusion, the PBSEDDS formulations were stable at room temperature. F4 showed the highest Cmax and the shortest Tmax. All the formulations showed significant enhancement of bioavailability compared with the reference. The results illustrated the potential use of SEDDS for the delivery of probucol hydrophobic compound.


2020 ◽  
Vol 57 ◽  
pp. 101640
Author(s):  
Chun Tao ◽  
Taotao Huo ◽  
Minxin Zhang ◽  
Zhenzhen Chen ◽  
Xueting Zhang ◽  
...  

2018 ◽  
Vol 2018 ◽  
pp. 1-11
Author(s):  
Shuguo Sun ◽  
Beiping Li ◽  
Tao Yang ◽  
Meihu Ma ◽  
Qinlu Lin ◽  
...  

Therapeutic efficacy and the regulation of drug release can be improved by using selective targeting drug delivery systems. In this paper, we have demonstrated avidin-immobilized magnetic nanoparticles (AMNPs) as a novel targeted drug delivery system to deliver iminobiotinylated daunomycin (IDAU). TEM, XRD, VSM, and FTIR were employed for the physicochemical characterization of the drug-loaded MNPs. The binding of IDAU had little effect on sizes of AMNPs (~35 nm), but the stability and dispersibility of the nanoparticles were improved. The study also found that the loading capacity and efficiency of nanoparticles were mainly dependent on affinity interaction between IDAU and AMNPs. The optimal loading capacity and efficiency of MNPs for IDAU were 0.408 ± 0.012 mg/g and 94.18 ± 2.64% according to the reversed-phase high-performance liquid chromatography (RP-HPLC) data, respectively. Under the conditions of pH 6.8 and 1 mmol/L of biotin, the drug-loaded MNPs released rapidly at beginning and then maintained at a certain controllable release level. The effect of IDAU on DLKP proliferation was tested, and the results showed that IC50 was (1.60 ± 0.05) × 10−3 mg/mL. Our findings indicated that AMNPs hold tremendous potential as an effective drug delivery system.


2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Hong-Li Yu ◽  
Zhan-Qin Feng ◽  
Jing-Jing Zhang ◽  
Yong-Hong Wang ◽  
De-Jun Ding ◽  
...  

Proanthocyanidin (PC) has attracted wide attention on cosmetics and pharmaceutical due to its antioxidant, anticancer, antimicrobial, antiangiogenic, and anti-inflammatory activities. However, PC applications are limited because of its sensitivity to thermal treatment, light, and oxidation and the poor absorption in the gastrointestinal tract. Thus, a novel dosage form of PC needs to be designed to improve its stability and bioavailability for drug delivery. The objective of this study is to fabricate proanthocyanidins/chitosan/lecithin (PC/CTS/LEC) microspheres and investigate various characteristics. In the current study, PC/CTS/LEC microspheres were prepared by spray-drying technology. The yield (61.68%), encapsulation efficiency (68.19%), and drug loading capacity (17.05%) were found in the results. The scanning electron microscope demonstrated that the microspheres were spherical in shape with wrinkled surfaces. DSC study displayed that the microspheres stability was greatly improved when comparing with bare PC. The in vitro release study showed that the 76.92% of PC was released from microspheres within 48 h. The moisture contents of microspheres ranged from 8% to 13%. The swelling rate and tapped density of microspheres were elevated with increasing the concentration of chitosan in the formulations. The moisture uptake of microspheres was saturated at 40°C/RH75% within 12 h. Our results indicated that the stability of PC/CTS/LEC microspheres was enhanced, and it is a promising carrier for sustained drug delivery system.


1988 ◽  
Vol 40 (9) ◽  
pp. 644-645 ◽  
Author(s):  
B. CAUTE ◽  
B. MONSARRAT ◽  
Y. LAZORTHES ◽  
J. CROS ◽  
R. BASTIDE

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