Abstract

In the everlasting combat against the pests of agricultural importance, it is essential to come up with a novel strategy for pest control. This can be achieved through understanding the insect pest at cellular and molecular levels. Vitellogenin (Vg) and vitellogenin receptor (VgR) are essential for successful reproduction in insect. The N-terminal Ligand Binding Domain (LBD) of VgR is responsible for the transportation of vital protein (Vg) to the developing oocyte through receptor mediated endocytosis pathway. This can be implemented to various predicaments and betterments for exploitation in pest management, in a target specific and eco-friendly manner. For this, natural metabolites isolated from various biological sources were used as ligand. The purpose of this study was to analyze the inhibitory potential of 14 biologically derived compounds against N-terminal (Ligand Binding Repeats) LBRs of S. litura by computational docking. 3 D structure of LBRs of S. litura was generated by Raptor X software and the structure was refined and validated. The validated structure was docked using autodock vina. Docking results revealed that spinosyn A and milbemycin A4 have inhibitory activity against VgR. Molecular dynamics (MD) simulation confirms the stable binding of the ligand. From the above results, spinosyn A and milbemycin A4 may be exploited for the pest management.

Communicated by Ramaswamy H. Sarma

摘要

在与农业害虫的持久斗争中，必须提出一种新的害虫防治策略。这可以通过在细胞和分子水平上了解害虫来实现。卵黄原蛋白 (Vg) 和卵黄原蛋白受体 (VgR) 对于昆虫的成功繁殖至关重要。VgR 的 N 端配体结合域 (LBD) 负责通过受体介导的内吞途径将重要蛋白 (Vg) 转运至发育中的卵母细胞。这可以以针对特定目标和生态友好的方式实施到各种困境和害虫管理开发中的改进。为此，从各种生物来源中分离出的天然代谢物被用作配体。S. litura通过计算对接。使用 Raptor X 软件生成了S. litura LBRs 的 3D 结构，并对结构进行了细化和验证。使用 autodock vina 对接经过验证的结构。对接结果显示多杀菌素A和米尔倍霉素A4对VgR具有抑制活性。分子动力学 (MD) 模拟证实了配体的稳定结合。从以上结果来看，多杀菌素A和米尔倍霉素A4可用于害虫防治。

由 Ramaswamy H. Sarma 传达