In silico product design of pharmaceuticals

Boetker, Johan; Raijada, Dhara; Aho, Johanna; Khorasani, Milad; Søgaard, Søren; Arnfast, Lærke; Bohr, Adam; Edinger, Magnus; Water, Jorrit J.; Rantanen, Jukka

doi:10.1016/j.ajps.2016.02.010

Cited by 13 publications

(4 citation statements)

References 29 publications

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“…The negative value indicates the possible occurrence of the interaction between SV and SAC. 22 This interaction results in the formation of a hydrogen bond with a short bond distance of 1.982 Å (green line on the Figure 1).…”

Section: In Silico Simulation Modelingmentioning

confidence: 99%

“…11 Co-crystallization technique is widely used in the pharmaceutical field to change the features of a pharmaceutical solid substance, thus thereby develop it into a material with the desired properties. 12 Co-crystal is becoming an important class of pharmaceutical solid that can improve the solubility and dissolution of the API by forming a complex crystal. It consists of a drug and co-crystal former (co-former) with a defined stoichiometric ratio and connected by a synthon.…”

Section: Introductionmentioning

confidence: 99%

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Co-crystallization: A Tool to Enhance Solubility and Dissolution Rate of Simvastatin

Sopyan¹,

Fudholi²,

Muchtaridi³

et al. 2017

JYP

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Objective : The aim of this study was to explore co-crystallization to enhance the solubility of simvastatin (SV) as a drug of choice for hypercholesterolemia using saccharin (Sacch) as co-former. Methods: Molecular modeling of sacch against SV has been conducted by in silico using auto dock 4.2. Preparation of co-crystal has carried out by solvent evaporation (SE) using an equimolar ratio of SV and Sacch. Co-crystal of SV-Sacch was evaluated by the saturated solubility test and intrinsic dissolution test. Afterward, the co-crystal was characterized by infrared spectrophotometry (FT-IR), differential scanning calorimetry (DSC), X-ray powder diffraction (XRPD), binary phase diagram and stability studies in storage condition 400C and relative humidity (RH) 75% for three months. Results: In silico studies showed that the interaction of SV against sacch has hydrogen bonding as molecular synthon. Evaluations of solubility and intrinsic dissolution have shown an increased in rate properties significantly of co-crystal as compared to pure SV and its physical mixer (PM). Characterizations of a co-crystal SV: sacch (1: 1) has indicated the formation of different new solid crystal phase as compared to SV, sacch, and its PM, and stable for 40 0 C and RH 75% in 3 months. Conclusion: Co-crystallization has been used to increase the solubility and dissolution rate of simvastatin and all characterization has shown the formation of co-crystal SV: sacch (1: 1).

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Section: In Silico Simulation Modelingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Co-crystallization: A Tool to Enhance Solubility and Dissolution Rate of Simvastatin

Sopyan¹,

Fudholi²,

Muchtaridi³

et al. 2017

JYP

View full text Add to dashboard Cite

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“…22 AM coupled with inline analysis is suitable for producing prototypes of pharmaceutical powder handling processes to assist in process development. 23,24 At the same time, there is a growing interest to use process modeling and simulation to support pharmaceutical product and process design. This has been demonstrated with several examples with pharmaceuticals allowing for, e.g., in silico optimization of operating conditions 25 and virtual 'design of experiments'.…”

Section: Introductionmentioning

confidence: 99%

Rapid Prototyping of Miniaturized Powder Mixing Geometries

Svane

Pedersen²,

Hirschberg³

et al. 2021

Journal of Pharmaceutical Sciences

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“…On the macroscopic scale, continuum methods are gainfully applied [41][42][43][44][45][46][47], handling physics expressed by continuum partial differential equations. These simulations are important for understanding the crystal growth and dissolution processes in their complexity accounting for advection and diffusion processes.…”

Section: Introductionmentioning

confidence: 99%

In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach

2017

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Solution crystallization and dissolution are of fundamental importance to science and industry alike and are key processes in the production of many pharmaceutical products, special chemicals, and so forth. The ability to predict crystal growth and dissolution rates from theory and simulation alone would be of a great benefit to science and industry but is greatly hindered by the molecular nature of the phenomenon. To study crystal growth or dissolution one needs a multiscale simulation approach, in which molecular-level behavior is used to parametrize methods capable of simulating up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results. Here, we review the recent progress made by our group in the elaboration of such multiscale approach for the prediction of growth and dissolution rates for organic crystals on the basis of molecular structure only and highlight the challenges and future directions of methodic development.

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In silico product design of pharmaceuticals

Cited by 13 publications

References 29 publications

Co-crystallization: A Tool to Enhance Solubility and Dissolution Rate of Simvastatin

Co-crystallization: A Tool to Enhance Solubility and Dissolution Rate of Simvastatin

Rapid Prototyping of Miniaturized Powder Mixing Geometries

In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach

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