In the contemporary industrial landscape, there exists an ever-growing demand for crystal species that exhibit exceptional bioactive properties. The realm of bioactive materials has ascended in significance within the biomaterials sector, spanning a diverse array of applications encompassing artificial organs, drug delivery systems, nanomedicine, and biosensors. This paradigm shift reflects a dynamic evolution, where scientific inquiry meets practical exigencies, reshaping our understanding of material functionality and its interface with biological systems. A stark dichotomy emerges when juxtaposing the latter half of the 20th century with the present epoch, marked by a conspicuous rise in the prevalence and intricacy of bacterial and fungal infections [1]. The escalating incidence of infectious diseases, fueled by bacterial resistance to an array of antimicrobial agents, has ignited a fervent pursuit for innovative antibacterial drugs [2]. This challenges the conventional approaches to drug discovery, demanding novel strategies that harness the power of chemical synthesis and molecular design to confront the ever-adapting microbial adversaries.

Recent studies have unveiled promising prospects in urea compounds adorned with aryl moieties as potent antibacterial agents [3]. Urea, an adaptable functional moiety pervasive in natural products, boasts a broad spectrum of biological activities, spanning antibacterial, antifungal, anticonvulsant, and anti-cancer properties [4]. The multifaceted nature of urea underscores its potential as a cornerstone in the quest for next-generation antibacterial therapies, offering a versatile platform for molecular engineering and drug development. Notably, the antimicrobial efficacy of 4-Nitrophenol Urea compounds accentuates their potential as formidable antibacterial and antifungal agents [5]. This underscores the intricate interplay between chemical structure and biological function, where subtle modifications in molecular architecture can yield profound changes in pharmacological activity. Moreover, derivatives of carbamide have emerged as contenders in the antibacterial arena, offering a tantalizing glimpse into the future of antimicrobial therapeutics. Compounds integrating substituted carbamide acid esters as skin-moisturizing agents hold promise in skincare formulations, addressing diverse skin protection and cleansing needs [6]. This convergence of pharmaceutical and cosmetic sciences exemplifies the interdisciplinary nature of modern research, where synergies between disparate fields yield innovative solutions to complex challenges. Amber, a stalwart in arrhythmia treatment, houses Butanedioic acid among its pivotal constituents. Succinic acid, renowned for its pharmacological repertoire encompassing cardioprotective, antithrombotic, anti-inflammatory, and antibacterial attributes, seamlessly integrates with adjunct medications [[7], [8], [9], [10]]. This rich pharmacological tapestry underscores the multifunctionality of natural products, serving as a source of inspiration for synthetic chemists and pharmacologists alike.

Di-sodium succinate does not significantly increase C3S's initial dissolving rate, and its retardation power is arranged as tartrate > citrate > succinate [11]. Nickel zinc iron oxide electrodeposited onto steel foil for urea-hydrogen peroxide applications shows potential for improved fuel cell durability and efficiency [12]. The nitrification inhibitors like 3,4-dimethylpyrazole phosphate and 3,4-dimethylpyrazole succinic acid can reduce fertilizer application time, labor costs, and nitrogen rate by 30 %, ensuring yield and reducing nitrous oxide emissions [13], additionally autochthonous ureolytic bacteria demonstrated durability against moderate pollution levels in urban soil containing 5–7 times more heavy metals than uncontaminated soils [14]. The LDH crystal shape can enhance its ability to absorb As (III) and As (V) using succinic acid and magnesium oxide [15]. DEX-FDOF, a delivery system for poorly soluble medications, demonstrated uniformity, mechanical strength, rapid disintegration, and improved dissolution using a self-synthesized PUL-VES coupling compound [16]. The biochar-based nitrogen fertilizers for greenhouse vegetable production by combining urea, biochar, and attapulgite [17] and the use of ethyl cellulose in controlled-release urea for sustainable agriculture growth and investigates the impact of coating procedures, material plasticization modification, and surface treatment on the film's structure and nitrogen release characteristics [18] were reported. Mercapto-succinic acid-based triazole-based coordination polymers have shown potential in gas adsorption, catalysis, and sensor-based technologies [19].

This paper embarks on a primary exploration into the synthesis of Carbamide with Butanedioic acid, driven by their biological significance amidst the backdrop of mounting resistance challenges in the antibacterial domain. Leveraging spectroscopic methodologies such as FT-IR and UV–visible spectroscopy, the synthesized compounds undergo characterization. Additionally, Density Functional Theory (DFT) calculations unravel pivotal insights into the stable conformation, vibrational spectra, intermolecular interactions, reactive propensity, and potential reactive sites within the molecular framework. Augmented by normal coordinate analysis, vibrational assignments elucidate the diverse modes of molecular oscillations, accompanied by the distribution of potential energy. The delineation of weak intermolecular interactions via reduced density gradient analysis, rooted in electron density, furnishes supplementary nuances to the molecular architecture. This holistic approach to molecular characterization integrates experimental and theoretical techniques, offering a comprehensive understanding of structure-function relationships in bioactive compounds. This paper sets the stage for a deep dive into the synthesis, characterization, and pharmacological evaluation of Carbamide compounds with Butanedioic acid, elucidating their potential as next-generation antibacterial agents. By bridging the gap between chemical synthesis and biological activity, this research aims to pave the way for the development of novel therapeutics to combat infectious diseases in an era of rising antimicrobial resistance.