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<p>Gastric cancer remains a major global health burden, underscoring the urgent need for safer and more effective treatment strategies. In this context, traditional herbal medicines have gained increasing attention due to their lower toxicity and ability to modulate multiple cancer-related pathways. <i>Syzygium cumini</i> (<i>S. cumini</i>), a traditional medicinal plant widely used across India, contains a broad range of bioactive compounds with reported anticancer properties. The selected phytochemicals from <i>S. cumini</i> inhibit BCL-2, an important protein that regulates gastric cancer growth. The key phytochemicals of <i>S. cumini</i>, gallic acid, myricetin, kaempferol, and ellagic acid, were examined using molecular docking and molecular dynamics (MD) simulations to analyze their interactions with gastric cancer-associated targets. Further assessment was conducted using 100-ns MD simulations to examine the conformational stability and dynamic behavior of the ligand-receptor complexes. These findings provide mechanistic insights into the potential modulation of <i>S. cumini</i> phytochemicals and BCL-2 inhibitors and support further experimental validation as apoptosis-inducing candidates against gastric cancer.</p>

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In silico evaluation of Syzygium cumini phytochemicals as BCL-2 inhibitors: molecular docking and molecular dynamics simulations for gastric cancer therapy

  • 期刊论文

  • 发表日期：

    2026年7月4日

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  • Smruti Priyambada Pradhan,
  • Ayushman Gadnayak,
  • Sukanta Kumar Pradhan,
  • Venkatarao Epari

摘要

Gastric cancer remains a major global health burden, underscoring the urgent need for safer and more effective treatment strategies. In this context, traditional herbal medicines have gained increasing attention due to their lower toxicity and ability to modulate multiple cancer-related pathways. Syzygium cumini (S. cumini), a traditional medicinal plant widely used across India, contains a broad range of bioactive compounds with reported anticancer properties. The selected phytochemicals from S. cumini inhibit BCL-2, an important protein that regulates gastric cancer growth. The key phytochemicals of S. cumini, gallic acid, myricetin, kaempferol, and ellagic acid, were examined using molecular docking and molecular dynamics (MD) simulations to analyze their interactions with gastric cancer-associated targets. Further assessment was conducted using 100-ns MD simulations to examine the conformational stability and dynamic behavior of the ligand-receptor complexes. These findings provide mechanistic insights into the potential modulation of S. cumini phytochemicals and BCL-2 inhibitors and support further experimental validation as apoptosis-inducing candidates against gastric cancer.