NETWORK PHARMACOLOGY AND MOLECULAR DOCKING APPROACHES FOR HERBAL FORMULATIONS: MECHANISTIC INSIGHTS, THERAPEUTIC APPLICATIONS, AND TRANSLATIONAL PERSPECTIVES

Arun Kumar Rai; Manoj Rathore; Mansi Gupta; Nitesh Yadav; Vipendra Singh

doi:10.22376/ijpbs.v17i1.142

Authors

Arun Kumar Rai Assistant Professor, Department of Pharmaceutical Chemistry, Corporate Institute of Pharmacy, Bhopal Madhya Pradesh, India (462022).
Manoj Rathore Associate Professor, Department of Pharmacology, Corporate Institute of Pharmacy, Bhopal Madhya Pradesh, India (462022).
Mansi Gupta Associate Professor, Department of Pharmaceutics, Corporate Institute of Pharmacy, Bhopal Madhya Pradesh, India (462022).
Nitesh Yadav Assistant Professor, Department of Pharmaceutics, VNS Group of Institutions Faculty of Pharmacy, Bhopal Madhya Pradesh, India (462023).
Vipendra Singh Assistant Professor, Department of Pharmacology, NRI Group of Institutions, Bhopal Madhya Pradesh, India (462022).

Abstract

For ages, traditional medical systems including Ayurveda, Traditional Chinese Medicine, Unani, and Siddha have relied heavily on herbal and polyherbal compositions. Because they are multi-component and multi-target, the molecular mechanisms behind their therapeutic efficacy are still poorly understood, despite their widespread clinical use. Molecular docking in conjunction with network pharmacology has become a potent systems-level method in recent years for deciphering the intricate pharmacological effects of herbal remedies. The conceptual framework, databases, computational tools, and integrated workflows used in network pharmacology and docking-based studies of herbal formulations are all well covered in this review. In order to identify important bioactive components, hub targets, and crucial signaling pathways, the review emphasizes how network pharmacology makes it possible to build compound–target–pathway–disease networks. By providing structural and energetic validation of predicted interactions, molecular docking enhances mechanistic interpretations and supports this method. There includes a critical discussion of applications in several important disease domains, such as cancer, metabolic disorders, neurological illnesses, cardiovascular problems, inflammatory and autoimmune disorders, and infectious diseases. The translational significance of integrated computational techniques is further demonstrated by representative case studies such triphala, ashwagandha formulations, curcumin-based polyherbal combinations, and traditional Chinese polyherbal prescriptions. The paper also discusses translational viewpoints, regulatory issues, experimental validation techniques, and existing constraints on data correctness, database completeness, and reliability. Additionally, future directions in digital herbal pharmacology, network toxicology, multi-omics integration, and artificial intelligence are described. All things considered, this review highlights how network pharmacology and molecular docking can be used to create a strong and reliable framework for updating herbal medicine research and promoting evidence-based, multi-target drug discovery.

Keywords:

Network pharmacology, molecular docking, herbal formulations, systems pharmacology, drug discovery

DOI

https://doi.org/10.22376/ijpbs.v17i1.142

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