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Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the body's immune defense—has captured increased interest from modern researchers. This study, investigate the possible antilymphoma characteristics of benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level of theory. This study aims to provide a comprehensive understanding of the electronic and spectroscopic behavior of benzo[1,2_d:4,5] bisthiazole (BBT), given the diverse range of applications for thiazole derivatives. We investigate the impact of solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, electronic features, and its interaction through molecular docking. Our findings reveal intriguing insights into BBT's reactivity, highlighting its enhanced reactivity in benzene with an energy gap of 4.6406 eV, while demonstrating greater stability in water with an energy gap of 4.6490 eV. Notably, the analysis of high-energy transitions reveals prevalent n-π* transitions, while some transitions, though absent in UV spectra due to their low oscillator strength, are also identified. The dominant transitions, constituting around 74.85 to 75.57% contribution, are characterized across various solvents, emphasizing their significance. Impressively, molecular docking underscores BBT's potential bioactivity against lymphoma, with a docking score of -6.3 kcal/mol. Moreover, the interaction analysis with 6TOF-BBT reveals favorable hydrogen bonding with essential amino acids, histidine (HIS: 116), and glycine (GLY:55), along the polypeptide chain A of the receptor. These hydrogen bonds are notably well-structured at bond distances of 2.75 Å and 2.99 Å, respectively, further elucidating BBT's unique interaction mechanisms.

In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of −38.76 kcal/mol, −39.39 kcal/mol, and −39.37 kcal/mol for FLU@Cu–Al12N12, FLU@Ni–Al12N12, and FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 > FLU@Zn–Al12N12, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12), particularly Al12N12@Cu, for biosensor applications.

Density Functional Theoretical (DFT) and molecular docking studies have been used to elucidate the antineoplastic potential of the ligand 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone (MET) and its platinum(II) and zinc(II) complexes. The frontier molecular orbital and the global quantum reactivity parameters were used to study the reactivity and stability of the modeled complexes. The energy gap showed that the complexes have their reactivity in the order Pd[MET] < [MET] < Zn[MET] suggesting a higher reactivity of the Pd complex compared to its Zn(II) congener. NBO indicated Pd(MET)Cl complex to have the highest E(2) energies and exhibiting highest interaction arising from strong coordination of the thiolato sulfur and chloride atoms around the Pd2+ as seen in the σ*S21 -Pd13→ σ*Pd31 – Cl32 transition. QTAIM revealed that highest density of electrons follows the order [Pd(MET)Cl] >[Zn(MET)Cl] > [MET], while computational drug design protocols carried out provided the order of binding affinity as Pd(MET)Cl > Zn(MET)Cl and MET which again presents Pd complex as having greater antineoplastic activity. Our DFT findings are in excellent agreement with previous experimental reports thereby affirming the potential of these complexes as possible candidates for antineoplastic chemotherapeutic treatment against the human colon tumor cell lines (HCT 116) .

This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and determine their suitability for the formulation of the drugs for the treatment of sleeping sickness caused by Trypanosoma cruzi, a vector-borne parasitic disease, commonly referred to as sleeping sickness. The synthesized azo dyes have been spectroscopically analyzed using UV–vis and FT-IR techniques along with detailed functional groups comparison through vibrational assignment. All theoretical computation was carried out within the framework of density functional theory (DFT) at the B3LYP/ 6–311++G(d) method and molecular properties such as frontier molecular orbital (FMO), natural bond orbital (NBO), nonlinear optics (NLO), condensed fukui function, and Total density of state (TDOS) have been evaluated. The results of the HOMO-LUMO energy analysis indicate that CMP4 possesses the largest energy gap of 3.327 eV compared to the rest of the compounds and has the highest stability. For the NBO analysis, CMP1 showed its highest stabilization energy with of 1243.14 kcal/mol, CMP2 at 47,120.45 kcal/mol, CMP3 at 694.91 kcal/mol, and CMP4 at 9471.63 kcal/mol. NLO shows CMP2 with the highest dipole moment of 10.59D and CMP1 with the lowest dipole moment of 2.5435D. All ligands exhibited higher binding affinities with 3ick and 5qq5 which suggest formation of stable complex with this protein compared to the standard drug. Therefore, molecular electronic structure and molecular docking investigation indicates that the azo compounds have unique reactivity and bioactivity towards vector-borne parasitic disease caused by Trypanosoma cruzi.