Computer techniques for drug development from Thai traditional medicine

Area of Science:

• Ethnobotany and Pharmacology
• Computational Chemistry and Cheminformatics
• Drug Discovery and Development

Background:

• Thailand possesses abundant plant species, with traditional medicine recognizing over 3000 for potential biological activity.
• Despite years of research, modern drug discovery methods are underutilized for validating and accelerating the identification of new drugs from Thai flora.
• Challenges exist in tracing traditional Thai medicinal knowledge to its original sources due to oral traditions and ancient texts.

Purpose of the Study:

• To create digital databases (Chemiebase and THRAI) for Thai medicinal plants and their associated traditional knowledge.
• To apply computer-aided drug discovery (CADD) methods to rationalize and expedite the drug discovery process using ethnobotanical data.
• To present examples of CADD applications, including virtual screening, molecular modeling, and toxicity assessment, for compounds derived from Thai medicinal plants.

Main Methods:

• Development of the Chemiebase structural database for virtual screening of Thai medicinal plant compounds.
• Establishment of the Thai Herbal Repository Access Initiative (THRAI) database to compile and digitize traditional knowledge.
• Application of virtual screening for anti-HIV-1 reverse transcriptase, anti-HIV-1 protease, anti-influenza A neuraminidase, and anti-cyclooxygenase (COX) targets.
• Utilizing molecular modeling for proposing drug mechanisms of anti-tumor compounds.
• Conducting toxicity assessments for selected compounds from Thai medicinal plants.

Main Results:

• Successful compilation of traditional knowledge into electronic formats suitable for drug design via the THRAI database.
• Identification of potential drug candidates through virtual screening against various disease targets.
• Elucidation of potential drug mechanisms for anti-tumor compounds using molecular modeling.
• Evaluation of the safety profile of compounds through toxicity assessments.

Conclusions:

• Digital databases and CADD methods offer a powerful approach to validate and accelerate drug discovery from Thai medicinal plants.
• Integrating traditional knowledge with modern computational techniques can unlock the therapeutic potential of Thailand's rich botanical resources.
• This research provides a framework for rational drug design based on ethnopharmacological data, paving the way for novel therapeutic agents.