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Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) and all carbon fullerene nanocage, (C24NC), boron functionalized carbon nanocage (C24NC@B@CPB), carboxylate functionalized (C24NC@COOH@CPB), amino functionalized (C24NC@NH2@CPB), and hydroxy functionalized (C24NC@OH@CPB) nanostructured materials. To understand effectively the interaction of the drug and surface, topological analysis was conducted via the atoms in molecule (quantum theory of atoms in molecules) and noncovalent interaction approach. Electronic properties such as quantum chemical descriptors, natural bond orbital and nonlinear optics are equally considered and reported. All computations were achieved at the B3LYP-D3 and ωB97XD levels of theory with the 6-311++G(d, p) basis set. The results indicate that the adsorption energy of CPB on C24NC and its functionalized derivatives are in the range of −0.52 to 2.89 eV indicating that physisorption and chemisorption mechanism are prevalent mechanisms of adsorption. C23B@CPB, C24OH@CPB, and C24NH2@CPB were observed to possess the best characteristics to be considered as transport vehicles for CPB due to their strong adsorption nature (chemisorption) and solubility in solution.

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR and 13C NMR, FT-IR, along with detailed investigation using density functional theory (DFT), in-silico molecular docking, and molecular dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable with energy gap of 3.7–7.8 for variable functionals, and similarly, the structural parameters show very close agreement with X-ray data for bond lengths and angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 cm−1), C–H (1636, 1606, 1522, and 1442 cm−1), C–O (1192 and 1122 cm−1). The drug-likeness analyses and ADME studies showed drug-likeness ability and good oral behavior of the investigated compound as it obeys Lipinski, Ghose, Veber and Egan rules. Hepatotoxic and immunotoxic activities were indicated for the toxicity/toxicological endpoints of the studied compound. The molecular docking indicates a binding affinity of −8.30 and 9.5 kcal/mol for the titled compound, which is higher than the standard drug. From the molecular dynamic simulation results, chlorogenic-2H14 (complex B) revealed variations in RMSD values of less than 3Å, indicating that the protein structure underwent minor conformational changes throughout the simulation. Chlorogenic-protein complexes had average RGyr values of 3.704 − 4.907Å, which indicates compaction during the simulation. Therefore, it can be said that the titled compound has potential to be effective as an agent for cholera management, and the results obtained can be platform further in-vitro, vivo and clinical trials.

To combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach and in-silico molecular docking approach have been exploited in this study on the title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at the B3PW91, ɷB97XD, and PBE0/6-311++G(d, p) level of theory to elucidate its drug like potential against MRSA. Molecular docking analysis was performed on the proposed structure using the following proteins PDB: ID 3T07, 4DKI, 6H50, and 6U3Y and the best binding scores with the ligand were examined to be −9.6 kcal/mol, −7.2 kcal/mol, −6.4 kcal/mol, and −8.6 kcal/mol respectively. However, it’s worth noting that 3T07 and 6U3Y proteins displayed greater binding ability revealing essential amino acids as several active sites were seen adhering efficiently to CPTD. The molecular dynamic simulation corroborated that in the case of protein backbone atoms, it was found that the average RMSD values for complexes of CPTD + 3T07, CPTD + 4DKI, CPTD + 6H5O, and, CPTD + 6U3Y were 2.719 Å, 4.122 Å, 4.021 Å, and 4.619 Å respectively. Thus, it can fervently be stated that the proposed drug substantiates greater antibacterial or inhibitory potential than clindamycin, and hereafter can be developed pharmaceutically to curb MRSA.