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

2021 ◽  
Vol 9 ◽  
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.

Pharmaceutics ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 1089
Beomjin Park ◽  
Semi Yoon ◽  
Yonghyun Choi ◽  
Jaehee Jang ◽  
Soomin Park ◽  

A micro/nanobubble (MNB) refers to a bubble structure sized in a micrometer or nanometer scale, in which the core is separated from the external environment and is normally made of gas. Recently, it has been confirmed that MNBs can be widely used in angiography, drug delivery, and treatment. Thus, MNBs are attracting attention as they are capable of constructing a new contrast agent or drug delivery system. Additionally, in order to effectively use an MNB, the method of securing its stability is also being studied. This review highlights the factors affecting the stability of an MNB and the stability of the MNB within the ultrasonic field. It also discusses the relationship between the stability of the bubble and its applicability in vivo.

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.          

2006 ◽  
Vol 3 (1) ◽  
pp. 8-21
Mahdi Jufri ◽  
Effionora Anwar ◽  
Putri Margaining Utami

Various solubilization techniques have been developed to enhance the bioavailability of hydrophobic drugs. One of the solubilization techniques is preparation of microemulsion. Microemulsion is a potential carrier in drug delivery system because it has many advantageous characteristics. In this research, hydrophobic drug was made in a dosage form of oil in water (O/W) microemulsion using ketoprofen as a model and investigated the influence of adding starch hydrolisates with dextrose equivalent (DE) 35-40 in variety concentrations (0,0%; 1,5%; 2,0%; 2,5%) to the stability of this microemulsion system. This microemulsion consisted of isopropyl miritate as oil phase, tween 80 and lechitin as surfactants, ethanol as cosurfactant, propylene glycol as cosolvent, starch hydrolisates DE 35–40 as stabilizer, and water as external phase. The evaluation was stability test both phisically and chemically. The result showed that the stability of microemulsion system increased significantly by adding starch hydrolisates DE 35-40 at 2,5%.

Drug Delivery ◽  
2016 ◽  
Vol 23 (9) ◽  
pp. 3639-3652 ◽  
Bappaditya Chatterjee ◽  
Samah Hamed Almurisi ◽  
Ather Ahmed Mahdi Dukhan ◽  
Uttam Kumar Mandal ◽  
Pinaki Sengupta

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.

2020 ◽  
Vol 57 ◽  
pp. 101640
Chun Tao ◽  
Taotao Huo ◽  
Minxin Zhang ◽  
Zhenzhen Chen ◽  
Xueting Zhang ◽  

1988 ◽  
Vol 40 (9) ◽  
pp. 644-645 ◽  
B. CAUTE ◽  
J. CROS ◽  

2010 ◽  
Vol 130 (sup563) ◽  
pp. 101-104 ◽  
Tatsunori Sakamoto ◽  
Takayuki Nakagawa ◽  
Rie T. Horie ◽  
Harukazu Hiraumi ◽  
Norio Yamamoto ◽  

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