Advanced molecular docking

Molecular docking is a computational-based technique commonly used in biological studies and pharmaceutical sciences. With the advancement of computation capacity, now, this method is slowly expanding to solve environmental and industrial problems. For example, prediction of bioavailability, environmental fate, trasport, biodegradation mechanism, and biological responses. This is possible due to its promising results and convenience to use it. Following are the key environmental applications of advanced molecular docking.

1. To predict the degradation of mixed organic pollutants

Molecular docking can help to find out the biodegradation pathway of pollutants without wet laboratory experiments. Comparatively, laboratory experiments are costly and challenging to establish the biochemical pathway, especially in the case of mixed pollutants. In addition, it can help to predict the half-life of pollutants under certain conditions. Most often co-enzymes and co-factors of degrading enzymes are limiting factors in the biodegradation of pollutants. Advanced molecular docking has the potential to find the co-enzymes and co-factors required for the enzymes using computational tools. In addition, it can predict the inhibitors of enzymes that inhibit the biochemical pathways.

2. To compute bioaccumulation potential

Estimation of biomagnification and bioaccumulation potential of pollutants can be easily possible using advanced molecular docking. Bioaccumulation of pollutants is the total accumulation by the organism from all sources including water, air, soil, and foods. To predict the same, the consideration of biochemical pathways and physicochemical properties of pollutants are crucial in the modeling in addition to the biochemical contents of the organisms. To evaluate the environmental fate and transport of organic pollutants in the natural environment, it is crucial to evaluate the bioaccumulation potential of the pollutants through computational modeling.

3. To evaluate sorption of pollutants

Sorption (Absorption + Adsorption) of pollutants is one of the important phenomena in transporting pollutants in nature. The sorption behavior of pollutants towards a particular adsorbent is highly crucial to evaluate the bioavailability and biodegradation of pollutants. Molecular docking can examine the structural effects of pollutants and adsorbents to estimate binding efficiency and adsorption isotherm. In aquatic environments, sedimentation and adsorption play a vital role to concentrate the pollutants and increase the zymogenous microorganisms to degrade further.

4. To evalaute cumulative health impact of pollutants

Particulate matter from coal mines often contains a large amount of carbon, silicon dioxide, aluminum oxide, iron oxide, sulfur oxide, calcium oxide, magnesium oxide, and titanium dioxide. Investigation of how these chemicals interact with biomolecules is important to find the impact of coal dust on human health. Since coal mines dust has a direct correlation with many health issues including lung cancer. Molecular docking can provide interactions and binding efficiency of these chemicals with biomolecules present in the human body. With these results, the postulation of how these chemicals are affecting human health can be possible.

5. To characterize the advanced materials

The discovery and synthesis of many novel materials including nanozymes for environmental and industrial applications are progressive. However, most of these materials are not directly used due to a lack of knowledge about environmental behaviors toward the newly synthesized materials. So it’s highly crucial to study the binding behaviors, environmental fate, and degradability of advanced materials before their use in the environment. Therefore, molecular docking could be highly useful to characterize the newly synthesized materials.


Based on the foregoing discussion, it is clear that advanced molecular docking has the potential and will be a highly useful tools for environmental as well as industrial applications. This is feasible since molecular docking is highly convenient, low-cost analysis, user-friendly, and results obtained using molecular docking are comparable with actual conditions. In addition, synthetic pollutants can be docked with naturally occurring enzymes to understand the environmental fate and transport in the natural environment. Further research and development of tools and techniques based on molecular docking will be future promising options for the assessment of environmental issues.

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