Bacopa monnieri and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach

Abstract

Neurological diseases (NDs), especially Alzheimer’s and Spinocerebellar ataxia (SCA), can severely cause biochemical abnormalities in the brain, spinal cord and other nerves of human beings. Their ever-increasing prevalence has led to a demand for new drug development. Indian traditional and Ayurvedic medicine used to combat the complex diseases from a holistic and integrative point of view has shown efficiency and effectiveness in the treatment of NDs. Bacopa monnieri is a potent Indian medicinal herb used for multiple ailments, but is significantly known as a nootropic or brain tonic and memory enhancer. This annual herb has various active compounds and acts as an alternative and complementary medicine in various countries. However, system-level insights of the molecular mechanism of a multiscale treatment strategy for NDs is still a bottleneck. Considering its prominence, we used cheminformatics and system pharmacological approaches, with the aim to unravel the various molecular mechanisms represented by Bacopa-derived compounds in identifying the active human targets when treating NDs. First, using cheminformatics analysis combined with the drug target mining process, 52 active compounds and their corresponding 780 direct receptors were retrieved and computationally validated. Based on the molecular properties, bioactive scores and comparative analysis with commercially available drugs, novel and active compounds such as asiatic acid (ASTA) and loliolide (LLD) to treat the Alzheimer’s and SCA were identified. According to the interactions among the active compounds, the targets and diseases were further analyzed to decipher the deeper pharmacological actions of the drug. NDs consist of complex regulatory modules that are integrated to dissect the therapeutic effects of compounds derived from Bacopa in various pathological features and their encoding biological processes. All these revealed that Bacopa compounds have several curative activities in regulating the various biological processes of NDs and also pave the way for the treatment of various diseases in modern medicine.

Global multi-omics and systems pharmacological strategy unravel the multi-targeted therapeutic potential of natural bioactive molecules against COVID-19: An in silico approach

“…The unavailability and ineffectiveness of anti-COVID-19 medicines to deal with this noxious infection make it an urgent need to identify the novel drugs/compounds that are efficacious in the control and treatment of this deadly infection. The effectiveness of traditional Indian medicines was well known for over 1000 years of practice [ 31 ]. Despite the fact that the pharmaceutical ingredients of medicinal plants have been extorted and purified for unsullied drug development, this method still ends up in failure due to the higher violation of chemical components and functional drug regulation.…”

“…It can be also seen as a major complexity and is confronting another complexity, which essentially throw more light in the understanding of the entire human physiological system by controlling the molecular cross-talk between all the immunological key elements within the species. On the other hand, the exact mechanism of the immune responsive targets and biological pathways of herbal medicines remains poorly understood [ 31 ]. Hence, in this pilot study, we employed immuno-transcriptomics, cheminformatics, interactomics and integrated pharmacology strategy for the first time to unravel the COVID-19 immune targets and their associated signaling pathways, pharmacological roles of J. adhatoda, O. sanctum, S. trilobatum, A. paniculata, Eucalyptus Sp., A. officinarum and P. amboinicus derived bioactive compounds in the treatment of COVID-19 at molecular system level.…”

Комплексная коррекция метаболизма при когнитивных нарушениях: теоретические предпосылки использования цитиколина и Bacopa monnieri

“…Експериментальним підґрунтям мережевого підходу є дані про взаємозв'язки й конвергенцію різних патологічних метаболічних шляхів, які ведуть до атрофії і нейродегенерації. Відповідно, ефекти впливу на різні патогенетичні мішені можуть додаватися, множитися, але в будь-якому разі очікується їх синергія [3,5,6].…”

“…[7]. Фітохімічними дослідженнями визначено, що до складу екстракту бакопи входить понад 50 біологічно активних речовин, зокрема алкалоїди, сапоніни, стероли, глікозиди, амінокислоти [5,7,8]. Фракція тритерпенових сапонінів у спеціалізованій літературі, що позначається узагальненим терміном «бакозиди», поділяється на субфракції А і В. Пізніше з екстракту була виділена й описана ще одна фракція сапонінів з ноотропними властивостями -бакопазиди I-XII [8].…”

Phytochemical Omics in Medicinal Plants

“…Jeyasri et al used a system pharmacology approach to develop a strategy for multi-target treatment based on traditional Ayurvedic medicine, Bacopa monnieri , for neurological diseases, focusing on Alzheimer’s disease (AD) and Spinocerebellar ataxia (SCA) [ 5 ]. When compared with commercially available drugs, it was revealed that the constituents of Bacopa monnieri have asiatic acid and loliolide for treating AD and SCA.…”