Bacterial vaginosis (BV) is a prevalent vaginal illness caused by an alteration in the composition of the vaginal microbiota, where harmful microorganisms dominate the beneficial ones [1,2]. The vaginal microbiota has been shown to have a substantial impact on the onset and persistence of BV, which has been linked to many obstetric and gynaecologic complications, including chorioamnionitis, postoperative infections, subclinical pelvic inflammatory disease, and preterm delivery [3]. The global prevalence of bacterial vaginosis (BV) in women between the ages of 14 and 49 exceeds 29.2 % [4]. Additionally, it has been observed that the incidence of BV was 23 % among Caucasian women and 32 % among Mexican Americans [5]. Alarmingly, the incidence of BV is as high as 51 % among African American women [6], and 50 % in sub-Saharan Africa [7]. Each year, around 75,000 maternal deaths are recorded worldwide, mostly in regions with limited access to healthcare [8]. Based on a global research, there were about 2.6 million instances of antibiotic-resistant bacterial infections, leading to 44,000 fatalities per year [9].

Typically, a healthy vaginal microbiome has a low pH level and a restricted range of species diversity [10]. Considering the recurring nature of BV and the involvement of several microbes or pathogens, it is clear that future therapeutic breakthroughs will need a comprehensive approach that incorporates various strategies to reestablish a more efficient and healthier vaginal microbiome [11]. Lactobacillus species are often the dominant microbes in a healthy vaginal microbiome. Nevertheless, during instances of infection, there is a significant decrease in the prevalence of Lactobacillus species [12]. Originally, Gardnerella vaginalis was believed to be the primary cause of the illness. Subsequent investigations have shown that women who engage in sexual activity and have healthy vaginal microbiomes may nevertheless harbor Gardnerella vaginalis, suggesting that BV is not only caused by this microbe [13]. The excessive focus on the contribution of Gardnerella spp. to the formation of BV may be linked to the inadequate improvements in taxonomic classification [14]. This is because many species with unique clinical or ecological characteristics have been grouped together under the species name Gardnerella vaginalis. In recent times, a number of Gardnerella species, including Gardnerella leopoldii, Gardnerella piotii, and Gardnerella swidsinskii, have been discovered [14]. Nevertheless, insufficient definitive evidence establishes a direct correlation between these species and the initiation of BV. However, efforts have been made to clarify the distinctions between many species and their specific variations. Gardnerella spp. and strains were classified into various biotypes using MALDI-TOF (time of flight) protein profiling. This classification was based on specific traits including sialidase activity, detection of hippurate hydrolysis, fermentation of arabinose, galactose, and xylose, b-galactosidase activity, and lipase activity with oleate [14]. Notable differences in the distribution of biotypes have been observed, with a greater occurrence of lipase-positive biotypes among women with BV. Furthermore, it has been proposed that the simple existence of loosely attached Gardnerella spp. on the vaginal epithelium has little importance in a therapeutic context. BV is believed to be spread by sexual contact only when there are concentrated groups (biofilms) of Gardnerella spp. bacteria present [14].

This study identified potential therapeutic targets for the treatment of BV by analyzing the taxonomic classification and functional profiling of vaginal microbiome samples. Following that, target prediction, molecular docking, and molecular dynamics (MD) investigations were conducted. The taxonomic classification method was used to identify and compare the microbial compositions of the Control and BV samples, revealing their differences. Functional profile analysis indicated pathways that exhibited either downregulation or upregulation in BV circumstances. Additionally, genes specific to the BV condition were identified. Further analysis was conducted to find prospective treatment targets by examining how they function. The process of molecular docking was conducted using appropriate inhibitors, and subsequent MD simulations were performed to validate the results. Our work offers fresh and valuable information on the causes of BV and demonstrates the possibility of new medications for treating BV, especially given its tendency to reoccur.