<i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach
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 Ayurved...
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| Format: | Article |
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MDPI AG
2020-04-01
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| Series: | Biomolecules |
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| Online Access: | https://www.mdpi.com/2218-273X/10/4/536 |
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| author | Rajendran Jeyasri Pandiyan Muthuramalingam Vellaichami Suba Manikandan Ramesh Jen-Tsung Chen |
| author_facet | Rajendran Jeyasri Pandiyan Muthuramalingam Vellaichami Suba Manikandan Ramesh Jen-Tsung Chen |
| author_sort | Rajendran Jeyasri |
| collection | DOAJ |
| description | 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. <i>Bacopa monnieri</i> 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. |
| first_indexed | 2024-03-10T20:44:23Z |
| format | Article |
| id | doaj.art-e7e14e491e3e4d8694a8a3b90cfacb2b |
| institution | Directory Open Access Journal |
| issn | 2218-273X |
| language | English |
| last_indexed | 2024-03-10T20:44:23Z |
| publishDate | 2020-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biomolecules |
| spelling | doaj.art-e7e14e491e3e4d8694a8a3b90cfacb2b2023-11-19T20:27:22ZengMDPI AGBiomolecules2218-273X2020-04-0110453610.3390/biom10040536<i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology ApproachRajendran Jeyasri0Pandiyan Muthuramalingam1Vellaichami Suba2Manikandan Ramesh3Jen-Tsung Chen4Department of Biotechnology, Science Campus, Alagappa University, Karaikudi 630 003, IndiaDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi 630 003, IndiaDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi 630 003, IndiaDepartment of Biotechnology, Science Campus, Alagappa University, Karaikudi 630 003, IndiaDepartment of Life Sciences, National University of Kaohsiung, Kaohsiung 811, TaiwanNeurological 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. <i>Bacopa monnieri</i> 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.https://www.mdpi.com/2218-273X/10/4/536Alzheimer’s disease<i>Bacopa monnieri</i>bioactive compoundscheminformaticsneurological diseasesspinocerebellar ataxia |
| spellingShingle | Rajendran Jeyasri Pandiyan Muthuramalingam Vellaichami Suba Manikandan Ramesh Jen-Tsung Chen <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach Biomolecules Alzheimer’s disease <i>Bacopa monnieri</i> bioactive compounds cheminformatics neurological diseases spinocerebellar ataxia |
| title | <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach |
| title_full | <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach |
| title_fullStr | <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach |
| title_full_unstemmed | <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach |
| title_short | <i>Bacopa monnieri</i> and Their Bioactive Compounds Inferred Multi-Target Treatment Strategy for Neurological Diseases: A Cheminformatics and System Pharmacology Approach |
| title_sort | i bacopa monnieri i and their bioactive compounds inferred multi target treatment strategy for neurological diseases a cheminformatics and system pharmacology approach |
| topic | Alzheimer’s disease <i>Bacopa monnieri</i> bioactive compounds cheminformatics neurological diseases spinocerebellar ataxia |
| url | https://www.mdpi.com/2218-273X/10/4/536 |
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