Sailo Hmingremhlua, Khiangte Laldinliana, Ralte Laldinfeli, Singh Sagolshem Priyokumar, Singh Y Tunginba
Department of Botany, Mizoram University, Aizawl 796004, Mizoram, India.
Department of Botany, Asufii Christian Institute, Mao 795150, Manipur, India.
Scientifica (Cairo). 2025 Jun 17;2025:2106755. doi: 10.1155/sci5/2106755. eCollection 2025.
A wild edible fruit, has been scientifically evaluated for its antibacterial capability and nutritional composition. In vitro analysis showed it possesses antimicrobial properties against , , , and . In silico analysis revealed that out of the identified 27 compounds isolated, 1-phenylbicyclo (3.2.2) nona-6,8-dien-2-one demonstrated a solid adherence to the Lipinski rule of drug design and exhibited a strong binding affinity to antibacterial enzymes tyrosyl-tRNA synthase (-8.13 kcal/mol) and dihydropteroate synthase (-8.84 kcal/mol). The protein-ligand complex revealed with MD simulation showed low RMSD (< 1 nm), higher SASA (170-180 nm), and more consistent hydrogen bonding (∼1.2 bonds/frame). The binding energy evaluated using gmx_MMPBSA also yields a favorable total binding free energy for dihydropteroate synthase (Δ = -17.92 ± 0.84 kcal/mol) and tyrosyl-tRNA synthase (Δ = -12.75 ± 1.46 kcal/mol), indicating stable complex formation. In addition, the nuts are rich in various nutrients, such as carbohydrates (31.2 ± 0.08), proteins (20.51 ± 0.1 mg/g), dietary fiber (5.41 ± 0.01%), vitamin C (86.3 ± 0.26 mg/100 gm), and vitamin E (4.76 ± 0.02 mg/100 gm). The nuts also demonstrated significant antioxidant activity (52.25 ± 0.02 μg/mL), with a high amount of total phenolic (76.83 ± 0.02 mg QE/g) and flavonoid (70.4 ± 0.21 mg QE/g) content. These findings indicate the importance of nuts as a valuable antibacterial and health-promoting resource.
一种野生可食用水果，已对其抗菌能力和营养成分进行了科学评估。体外分析表明，它对[具体细菌名称1]、[具体细菌名称2]、[具体细菌名称3]和[具体细菌名称4]具有抗菌特性。计算机模拟分析显示，在分离出的27种已鉴定化合物中，1-苯基双环(3.2.2)壬-6,8-二烯-2-酮符合药物设计的Lipinski规则，并且对抗菌酶酪氨酰-tRNA合成酶（-8.13千卡/摩尔）和二氢蝶酸合酶（-8.84千卡/摩尔）表现出很强的结合亲和力。分子动力学模拟显示的蛋白质-配体复合物具有低均方根偏差（<1纳米）、较高的溶剂可及表面积（170 - 180纳米）以及更稳定的氢键（约1.2个氢键/帧）。使用gmx_MMPBSA评估的结合能也为二氢蝶酸合酶（Δ = -17.92 ± 0.84千卡/摩尔）和酪氨酰-tRNA合成酶（Δ = -12.75 ± 1.46千卡/摩尔）产生了有利的总结合自由能，表明形成了稳定的复合物。此外，这种坚果富含各种营养成分，如碳水化合物（31.2 ± 0.08）、蛋白质（20.51 ± 0.1毫克/克）、膳食纤维（5.41 ± 0.01%）、维生素C（86.3 ± 0.26毫克/100克）和维生素E（4.76 ± 0.02毫克/100克）。这种坚果还表现出显著的抗氧化活性（52.25 ± 0.02微克/毫升），总酚含量高（76.83 ± 0.02毫克没食子酸当量/克），类黄酮含量高（70.4 ± 0.21毫克没食子酸当量/克）。这些发现表明这种坚果作为一种有价值的抗菌和促进健康资源的重要性。
