Insights about multi-targeting and synergistic neuromodulators in Ayurvedic herbs against epilepsy: integrated computational studies on drug-target and protein-protein interaction networks

Abstract

Epilepsy, that comprises a wide spectrum of neuronal disorders and accounts for about one percent of global disease burden affecting people of all age groups, is recognised as apasmara in the traditional medicinal system of Indian antiquity commonly known as Ayurveda. Towards exploring the molecular level complex regulatory mechanisms of 63 anti-epileptic Ayurvedic herbs and thoroughly examining the multi-targeting and synergistic potential of 349 drug-like phytochemicals (DPCs) found therein, in this study, we develop an integrated computational framework comprising of network pharmacology and molecular docking studies. Neuromodulatory prospects of anti-epileptic herbs are probed and, as a special case study, DPCs that can regulate metabotropic glutamate receptors (mGluRs) are inspected. A novel methodology to screen and systematically analyse the DPCs having similar neuromodulatory potential vis-à-vis DrugBank compounds (NeuMoDs) is developed and 11 NeuMoDs are reported. A repertoire of 74 DPCs having poly-pharmacological similarity with anti-epileptic DrugBank compounds and those under clinical trials is also reported. Further, high-confidence PPI-network specific to epileptic protein-targets is developed and the potential of DPCs to regulate its functional modules is investigated. We believe that the presented schema can open-up exhaustive explorations of indigenous herbs towards meticulous identification of clinically relevant DPCs against various diseases and disorders.

Pharmacological Effects of Agastache rugosa against Gastritis Using a Network Pharmacology Approach

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Ethical considerations and challenges in herbal drug trials with the focus on scientific validity and risk assessment

“…Identification of bioactive compounds that can be used as a reference marker in herbal drug development is not an easy task. Herbal medicine often elicits pharmacological effects via multiple compounds and this complexity of synergistic, additive, and/or antagonistic pharmacological effects of many constituents in herbal products contributes to a certain pharmacological effect as a whole (Caesar & Cech, 2019; Choudhary & Singh, 2019). Accumulating evidence suggests that many herbal crude extracts as a whole and/or multiple herbs in complex formulations may have higher efficacies than equivalent doses of individual active ingredients or isolated single compounds (Mallard, Leach, Wohlmuth, & Tiralongo, 2019; Rasoanaivo, Wright, Willcox, & Gilbert, 2011).…”

Extensive Exploration of Ayurvedic Herbs to Prioritize Anti-Viral Drugs Alike Phytochemicals Against SARS-CoV-2 Using Network Pharmacology

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