Ramachandran Karnan, Bakthavatchalam Senthil, Ramalingam Shunmuga Vadivu, Vinayagam Ramachandran, Ramesh Mukeshwaran, Marimuthu Sukumaran, Wen Zhi-Hong, Govindasamy Chandramohan, Almutairi Khalid M, Lo Yi-Hao
PG and Research Department of Zoology, Rajah Serfoji Government College (Autonomous), Affiliated to Bharathidasan University, Thanjavur, Tamil Nadu, 613 005, India.
Department of Chemistry, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Ramapuram, Chennai, Tamil Nadu, 600089, India.
Bioresour Bioprocess. 2025 Apr 4;12(1):29. doi: 10.1186/s40643-025-00868-7.
This study investigates the in silico anti-arboviral potential of zoochemicals derived from the methanolic extract of Charybdis natator shell, alongside their larvicidal efficacy against Aedes aegypti 4th instar larvae. Through GC-MS analysis, 27 zoochemicals were identified, demonstrating promising in silico activity against molecular antiviral targets: DENV2 protease (PDB: 6MO1) for anti-dengue, RNA polymerase (PDB: 5U04) for anti-Zika, and nsP2 protease (PDB: 3TRK) for anti-chikungunya. A strong positive correlation (r = 0.726-0.889) in binding affinities (kcal/mol) suggests a consistent inhibitory mechanism across these targets. Furthermore, PASS analysis indicates higher probabilities of activity (Pa) for insecticidal properties compared to antiviral efficacy, highlighting their dual potential as larvicidal agents and antiviral candidates. The methanolic extract of Charybdis natator shell exhibited potent larvicidal activity against Aedes aegypti (LC₅₀ = 81.001 µg/mL) in a dose-dependent manner (R = 0.968). In silico analysis further elucidated its inhibitory action on key growth regulators of A. aegypti, underscoring its potential to disrupt larval development. These findings highlight the dual utility of C. natator shell extract in vector management and in mitigating the transmission of arboviral diseases such as Dengue, Zika, and Chikungunya. The extract's promise as an eco-friendly, cost-effective source for developing novel insecticidal and antiviral agents merits further exploration.
本研究调查了源自游泳蟹外壳甲醇提取物的生物活性化合物的计算机模拟抗虫媒病毒潜力，以及它们对埃及伊蚊四龄幼虫的杀幼虫功效。通过气相色谱 - 质谱分析，鉴定出27种生物活性化合物，显示出对分子抗病毒靶点具有有前景的计算机模拟活性：针对登革热的登革病毒2型蛋白酶（PDB：6MO1）、针对寨卡病毒的RNA聚合酶（PDB：5U04）以及针对基孔肯雅病毒的非结构蛋白2蛋白酶（PDB：3TRK）。结合亲和力（千卡/摩尔）之间的强正相关（r = 0.726 - 0.889）表明这些靶点存在一致的抑制机制。此外，PASS分析表明，与抗病毒功效相比，该化合物具有更高的杀虫活性概率（Pa），突出了它们作为杀幼虫剂和抗病毒候选物的双重潜力。游泳蟹外壳的甲醇提取物对埃及伊蚊表现出强效的杀幼虫活性（LC₅₀ = 81.001 μg/mL），呈剂量依赖性（R = 0.968）。计算机模拟分析进一步阐明了其对埃及伊蚊关键生长调节因子的抑制作用，强调了其破坏幼虫发育的潜力。这些发现突出了游泳蟹外壳提取物在病媒管理以及减轻登革热、寨卡病毒和基孔肯雅热等虫媒病毒疾病传播方面的双重效用。该提取物作为开发新型杀虫和抗病毒剂的环保、经济有效来源的前景值得进一步探索。
