In Silico and In Vitro Evaluation of the Antimicrobial Potential of Bacillus cereus Isolated from Apis dorsata Gut against Neisseria gonorrhoeae

Abstract

Antimicrobial resistance is a major public health and development concern on a global scale. The increasing resistance of the pathogenic bacteria Neisseria gonorrhoeae to antibiotics necessitates efforts to identify potential alternative antibiotics from nature, including insects, which are already recognized as a source of natural antibiotics by the scientific community. This study aimed to determine the potential of components of gut-associated bacteria isolated from Apis dorsata, an Asian giant honeybee, as an antibacterial against N. gonorrhoeae by in vitro and in silico methods as an initial process in the stage of new drug discovery. The identified gut-associated bacteria of A. dorsata included Acinetobacter indicus and Bacillus cereus with 100% identity to referenced bacteria from GenBank. Cell-free culture supernatants (CFCS) of B. cereus had a very strong antibacterial activity against N. gonorrhoeae in an in vitro antibacterial testing. Meanwhile, molecular docking revealed that antimicrobial lipopeptides from B. cereus (surfactin, fengycin, and iturin A) had a comparable value of binding-free energy (BFE) with the target protein receptor for N. gonorrhoeae, namely penicillin-binding protein (PBP) 1 and PBP2 when compared with the ceftriaxone, cefixime, and doxycycline. The molecular dynamics simulation (MDS) study revealed that the surfactin remains stable at the active site of PBP2 despite the alteration of the H-bond and hydrophobic interactions. According to this finding, surfactin has the greatest antibacterial potential against PBP2 of N. gonorrhoeae.

Exploring the link between pyrethroids exposure and dopaminergic degeneration through morphometric, immunofluorescence, and in-silico approaches: the therapeutic role of chitosan-encapsulated curcumin nanoparticles

“…Besides, the reduced dopamine levels in our study, after exposure to FNE, may primarily be attributed to the loss of the biosynthesis enzyme TH. Previous research also revealed an interaction between FNE and DAT, a member of the Na + /Cl − -dependent transporter family and a key regulator of cytosolic dopamine concentration through molecular docking ( Niode et al, 2021 ). This interaction might have contributed to the decline in dopamine levels in FNE-exposed rats, potentially leading to increased damage to dopamine neurons ( Khoshbouei et al, 2003 ; Yoon et al, 2004 ).…”

Exploring antioxidative, cytotoxic and neuropharmacological insights into Bixa orellana leaves: Experimental and in silico approaches

“…Besides, lipophilicity and various toxicity parameters (LD 50 , hepatotoxicity, and AMES toxicity) were anticipated by using pkCSM online server [ 46 ]. Compounds used as input were obtained from the PubChem database using their canonical SMILES [ 47 ].…”

Antibacterial and Antioxidant Activity of Ecoenzyme Solution Prepared from Papaya, Pineapple, and Kasturi Orange Fruits: Experimental and Molecular Docking Studies

“…The EE solution was diluted with distilled water until its concentration was 10 -2 and 10 -4 times its initial value (10 0 ). Then the solution was heated in the thermoblock at 80 °C for one hour and centrifuged for 1 min at 6000 rpm [24]. The supernatant, as well as the positive and negative controls, were added to the well in quantities up to 50 μl.…”