Raw data – 1.1 Docking.

The present study reports the metabolic profiling and antimicrobial evaluation of Vitex negundo seed extract. UHPLC-QTOF-MS/MS analysis identified seventeen bioactive phytoconstituents, correlated with the observed antimicrobial and antifungal activities. Among them, isoorientin (–7.3 kcal mol ⁻ ¹), quercetin (–7.8 kcal mol ⁻ ¹), and orientin (–7.4 kcal mol ⁻ ¹) exhibited strong binding affinities towards Staph Gyrase B (24 kDa). Similarly, isoorientin (–8.1 kcal mol ⁻ ¹), quercetin (–8.4 kcal mol ⁻ ¹), and orientin (–8.3 kcal mol ⁻ ¹) displayed significant interactions with secreted aspartic proteinase (SAP2) enzyme, confirming their antimicrobial potential. The aqueous-methanolic seed extract demonstrated notable inhibitory activity against Staphylococcus aureus (26.4 ± 0.3 mm; 44.08% inhibition) and Candida albicans (25.7 ± 0.4 mm; 29.73% inhibition). Density functional theory (DFT) calculations at B3LYP/6-31G level were used to optimize the ground state geometries of the identified phytochemicals and analyze their frontier molecular orbitals (FMOs) and global reactivity descriptors. Time-dependent DFT (TDDFT) calculations at the B3LYP/6-311G level (solvent: DMSO) further explored their biological relevance and nonlinear optical (NLO) properties, including ionization potential (IP), molecular electrostatic potential (MEP), and HOMO-LUMO energy gaps. These quantum chemical parameters provided mechanistic insights into the antimicrobial potential of the identified constituents. Molecular docking simulations further confirmed strong geometric complementarity and favorable binding affinities, highlighting the Vitex negundo seed extract as a promising source of a novel medicinal agent with previously unreported antifungal and antibacterial activities.本研究针对黄荆（Vitex negundo）种子提取物开展了代谢轮廓分析与抗菌活性评价。通过超高效液相色谱-四极杆飞行时间串联质谱（UHPLC-QTOF-MS/MS）分析，共鉴定出17种生物活性植物成分，其与观测到的抗菌、抗真菌活性具有显著相关性。其中，异牡荆素（isoorientin，结合能–7.3 kcal mol⁻¹）、槲皮素（quercetin，结合能–7.8 kcal mol⁻¹）与牡荆素（orientin，结合能–7.4 kcal mol⁻¹）对葡萄球菌旋转酶B（Staph Gyrase B，24 kDa）表现出较强的结合亲和力。类似地，异牡荆素（–8.1 kcal mol⁻¹）、槲皮素（–8.4 kcal mol⁻¹）与牡荆素（–8.3 kcal mol⁻¹）与分泌型天冬氨酸蛋白酶（SAP2）存在显著相互作用，进一步证实了其抗菌潜力。该甲醇-水混合溶剂种子提取物对金黄色葡萄球菌（抑菌圈直径26.4 ± 0.3 mm，抑菌率44.08%）与白色念珠菌（抑菌圈直径25.7 ± 0.4 mm，抑菌率29.73%）均展现出显著的抑制活性。本研究采用B3LYP/6-31G基组下的密度泛函理论（DFT）计算，对鉴定出的植物化学物质的基态几何结构进行优化，并分析其前线分子轨道（FMOs）与全局反应性描述符。此外，在B3LYP/6-311G基组、溶剂为二甲基亚砜（DMSO）的条件下开展的含时密度泛函理论（TDDFT）计算，进一步探究了这些成分的生物学相关性与非线性光学（NLO）性质，包括电离势（IP）、分子静电势（MEP）以及最高占据分子轨道-最低未占据分子轨道能隙。这些量子化学参数为阐明鉴定出的活性成分的抗菌潜力提供了机制层面的见解。分子对接模拟进一步证实了较强的几何互补性与优异的结合亲和力，表明黄荆种子提取物是一种极具潜力的新型药用原料来源，其抗真菌与抗菌活性此前未见报道。