Computer-Based Tools for Structural Characterizations and Activity Specifications of Natural Products: A Quick Review


  • Hasan Zandi Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
  • Kun Harismah Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia



Natural product, Computer, In silico, Molecular modeling, Computational analysis


Natural products have been always known for their benefits for supplying food and drug for human kind survival for whole history. Using original forms of such compounds or their essential substances could provide several types of applications. Besides highlighted benefits, several limitations prevent such substances to work properly for people of all around the world. Therefore, carful examining their structural characterizations and activity specifications could help to provide specified functions or to propose new related derivatives. Computer-based tools are among useful tools for achieving such purposes, in which the model systems could be investigated at the lowest molecular and atomic scales. Such works provide in silico media for investigating various features of structures and their related functions. As a consequence, further developments of natural products for specified purposes could be led by the means of computer-based tools.


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How to Cite

Zandi, H., & Harismah, K. (2021). Computer-Based Tools for Structural Characterizations and Activity Specifications of Natural Products: A Quick Review. Lab-in-Silico, 2(1), 50–54.



Review Article