Multiscale Simulation in the Systematic Pharmacology

Inquiry

A typical feature of systems pharmacology is its time-space multiscale. The elucidation of herb-organism interactions at the systemic level necessarily takes place within a multiscale framework. The spanning of mixed time scales and spatial states allows intra- and extracellular signaling interactions to exhibit significant differences in environmental and scale kinetic effects. Lifeasible offers you a multiscale simulation service in herbal systemic pharmacology, taking into account the characteristics of herbal medicine. We use different simulation and analysis methods for different spatial and temporal scales. Based on the construction of a target network, we help you to reveal the time-space kinetic characteristics of a specific biological network under different conditions by comparing the structure and kinetic properties (e.g., network robustness under perturbation) before and after the action of the herb or under different combinations.

Molecular recognition and binding patterns are studied at the single-molecule level. We mainly use molecular dynamics (MD) and coarse-grained molecular dynamics (CGMD) methods, and we seek to explore shape-based or residue-based CGMD approaches.
At the level of intracellular biochemical pathways and networks. We use a differential equation (ODE) graph theory approach. This approach is suitable for situations where most genes and their regulatory relationships are relatively well understood, and the study's main aim is to construct an accurate simulation model.

Figure 1. Steps in the simulation of biological network dynamics.

The mechanisms of life are elucidated at the cellular and tissue level. We use Lattice Gas models, cellular automata (CA), and other methods that can link atomic models (small scale) to (large scale) molecular models at the lineage level.
At the larger organ and holistic level. We use mechanism-based pharmacokinetic (PBPK) models to address this, and we are combining intracellular network kinetic parameters with PBPK simulations to enable kinetic coupling between molecular networks and tissues and organs.

Applications

Predicting the types of synergistic effects (including potentiation, toxicity reduction) of medicinal substances in formulations.
To study the reaction patterns between chemical components and their mode of synergy with the target system of action in the body.
To study the interaction and operation of the constituent components within a system.
Understand the inner workings of formula compounding.

Lifeasible aims to provide you with multi-scale simulations to reveal the interrelationships and systemic functions of genes, proteins, and biochemical networks within a biological system at the systemic level, in both temporal and spatial order. This allows us to understand the complex effects of herbs on biological systems at different levels of information and ultimately to intervene, modify and repair biological systems through herbs under given conditions. Please feel free to contact us for more details on multi-scale touching.

For research or industrial raw materials, not for personal medical use!