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<p><i>Bacopa monnieri</i> (<i>B. monnieri)</i> or Bramhi is a widely available herb traditionally used in Ayurvedic and Siddha medicine for improvements in neuroprotective and cognitive capabilities in humans, with some evidence accumulating with respect to its anticancer potential. Despite the availability of pre-clinical data in terms of its in-vitro anti TNBC potential, a systematic in-silico analysis in terms of the binding behaviour of <i>B. monnieri</i> bioactive principles, to certain signal transduction pathway-related targets is clearly lacking. Triple Negative Breast Cancer (TNBC) is one of the most aggressive types of Breast Cancer (BC) and a significant percentage of such cases express the Prolactin signalling pathway (despite being negative for progesterone, estrogen and human epidermal growth factor receptor 2 (HER2)). This aspect provided us with opportunities for the identification or validation of druggable targets and the screening and selection of the best candidate using a combination of in-silico tools. Specifically, the aim of this study was to examine proteins involved in the prolactin-based signalling system to determine the optimum drug-target combination. A combination of network pharmacology, docking, drug likeliness determination, and molecular dynamic simulation approaches, using widely accepted in-silico tools were employed for the identification of the best drug-target combination. Based on our defined in-silico flow, we found Luteolin (286.24&#xa0;g/mol) and Wogonin (284.26&#xa0;g/mol) were good candidates and they met oral delivery criteria. This finding provided in silico evidence for these bioactive molecules to possibly be candidate drugs for TNBC therapy by decreasing stemness, increasing apoptosis and differentiation.</p><p>Hence, this novel finding provides an opportunity for the experimenter to further verify its therapeutic potential in a battery of in-vitro and in-vivo pre-clinical tests in terms of their cell death and/or differentiation induction capabilities.</p> Graphical Abstract <p></p>

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In-silico Exploration of the Possible Prolactin Pathway Related Targets of B. Monnieri against Triple Negative Breast Cancer: Selection of the Best Target Ligand Combination

  • 期刊论文

  • 发表日期：

    2026年1月14日

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  • Shreyasi Kundu,
  • Suresh P.K.

摘要

Bacopa monnieri (B. monnieri) or Bramhi is a widely available herb traditionally used in Ayurvedic and Siddha medicine for improvements in neuroprotective and cognitive capabilities in humans, with some evidence accumulating with respect to its anticancer potential. Despite the availability of pre-clinical data in terms of its in-vitro anti TNBC potential, a systematic in-silico analysis in terms of the binding behaviour of B. monnieri bioactive principles, to certain signal transduction pathway-related targets is clearly lacking. Triple Negative Breast Cancer (TNBC) is one of the most aggressive types of Breast Cancer (BC) and a significant percentage of such cases express the Prolactin signalling pathway (despite being negative for progesterone, estrogen and human epidermal growth factor receptor 2 (HER2)). This aspect provided us with opportunities for the identification or validation of druggable targets and the screening and selection of the best candidate using a combination of in-silico tools. Specifically, the aim of this study was to examine proteins involved in the prolactin-based signalling system to determine the optimum drug-target combination. A combination of network pharmacology, docking, drug likeliness determination, and molecular dynamic simulation approaches, using widely accepted in-silico tools were employed for the identification of the best drug-target combination. Based on our defined in-silico flow, we found Luteolin (286.24 g/mol) and Wogonin (284.26 g/mol) were good candidates and they met oral delivery criteria. This finding provided in silico evidence for these bioactive molecules to possibly be candidate drugs for TNBC therapy by decreasing stemness, increasing apoptosis and differentiation.

Hence, this novel finding provides an opportunity for the experimenter to further verify its therapeutic potential in a battery of in-vitro and in-vivo pre-clinical tests in terms of their cell death and/or differentiation induction capabilities.

Graphical Abstract