2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (347-350)
АУТОР(И) / AUTHOR(S): Vladimir Simić, Miljan Milošević, Žiko Milanović, Miloš Kojić
Е-АДРЕСА / E-MAIL: vsimic@kg.ac.rs
DOI: 10.46793/ICCBI23.347S
САЖЕТАК / ABSTRACT:
Blood coagulation, also known as blood clot formation, is an essential biochemical process which occurs when a blood vessel is damaged and requires repair [1]. Blood clot development, inevitable to exclude excessive bleeding and damaged area healing, can be detrimental if clots form in blood vessels improperly, leading to various problems- thrombosis, pulmonary embolism, etc. In order to prevent those scenarios, there is a certain need for the development of novel drugs. For that purpose, we have performed computational modeling of a diffusion process of a newly investigated and synthesized 4,7-dihydroxycoumarin derivative. Also, for the purpose of the diffusion modeling process, a smeared modeling concept for gradient-driven mass transport and formulation of a new composite smeared finite element (CSFE) is introduced in [2] and generalized in [3]. CSFE is composed of multiple domains: capillary, extracellular space, cells and organelles, with pressure and concentration for each domain. The domains are coupled by connectivity elements at each node. Here, we implemented this concept to a 3D liver model, which illustrates the applicability of the CSFE element and smeared concept to large biological systems. Special emphasis was placed on the distribution of the potential drug, which was monitored by the flow through the liver and blood vessel network via a purposely developed computational model of the liver. The main goal of the application of computational models is to reduce the financial costs of in vivo experiments, as well as to avoid the direct use of drugs on animals as well as humans.
КЉУЧНЕ РЕЧИ / KEYWORDS:
diffusion, smeared model, composite smeared finite element, liver model
ЛИТЕРАТУРА / REFERENCES:
- Milanović Ž., Antonijević M., Avdović E., Simić V., Milošević M., Dolićanin Z., Kojić M., Marković Z., In silico evaluation of pharmacokinetic parameters, delivery, distribution, and anticoagulative effects of new 4,7-dihydroxycoumarin derivative, Journal of Biomolecular Structure and Dynamics, https://doi.org/10.1080/07391102.2023.2245071, ISSN: 0739-1102, 2023.
- Kojic M., Milosevic M., Simic V., Koay E.J., Fleming J.B., Nizzero S., Kojic N., Ziemys A., Ferrari M., A composite smeared finite element for mass transport in capillary systems and biological tissue. Comput. Methods Appl. Mech. Engrg, Vol. 324, pp. 413-437, ISSN : 0045-7825, 2017.
- Kojic M., Smeared concept as a general methodology in finite element modeling of physical fields and mechanical problems in composite media, J. Serb. Soc. Comp. Mech., Vol 12, No.2, 1-16, 2018.
- Zagorchev, L.; Oses, P.; Zhuang, Z. W.; Moodie, K.; Mulligan-Kehoe, M. J.; Simons, M.; Couffinhal, T. Micro computed to-mography for vascular exploration. J. Angiogenes Res., Vol. 2, 1-11. 2010.
- Kojic, M.; Milosevic, M.; Simic, V.; Koay, E. J.; Fleming, J. B.; Nizzero, S., Kojic, N.; Ziemys, A.; Ferrari, M. A composite smeared finite element for mass transport in capillary systems and biological tissue. Comput. Methods Appl. Mech. Eng., Vol 324, 413-437, 2017.