Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF3C(O)SC6H5, CF3C(O)SC6F5 and CF3C(O)OC6F5.

Phenyl and pentafluorophenyl trifluorothioacetate, CF3C(O)SC6H5 and CF3C(O)SC6F5, were prepared by condensation of CF3C(O)Cl and the corresponding mercaptan RSH under vacuum conditions. The compounds were isolated and properly characterized by using infrared spectroscopy, UV-Vis, multinuclear NMR spectroscopy techniques and by mass spectrometry. The crystal structures have been determined for both CF3C(O)SC6H5 and according to the best of our knowledge the not yet reported in the literature CF3C(O)SC6F5 species. The conformational preferences of the three title species were also determined by means of FTIR spectroscopy. In the case of CF3C(O)OC6F5, the FTIR spectrum was also measured in an Ar-matrix and a subsequent photochemical study was performed. The main stable photoproduct found, beside CO, was the ether C6F5OCF3. Quantum-chemical calculations were used to determine the conformational preferences and complement the experimental structure parameters as well as to interpret the UV-Vis spectra determined for the three species under study. As a result of all these experimental determinations complemented with computational calculations, it can be affirmed that the title compounds present a single syn conformation in the analyzed phases (syn with respect to the CO double bond and the opposite C-chalcogen single bond). This finding reconfirms the syn conformational transferability found so far for both thioesters and esters, a result that is closely related to the properties of these families in biological processes.

Formation of HCO+ and HCS+ Ions in the Photodissociation of CH3OC(S)SCH3 under VUV Synchrotron Radiation.

Synchrotron-based total ion yield and photoelectron-photoion-coincidence spectra have been applied to investigate the electronic structure and the dissociative ionization of gaseous O,S-dimethyl xanthate, CH3OC(S)SCH3, in the shallow-core S 2p region. The spectral assignment and the electronic structure are interpreted in terms of the most stable synperiplanar conformer in the Cs symmetry point group. The use of tunable synchrotron radiation allows for a selective excitation of sulfur atoms at different photon energy values, including resonance transitions and ionization around the S 2p level. The fragmentation patterns show that the title molecule is well suited as a laboratory precursor of ionic species found in the interstellar medium, especially formyl and thioformyl cations, HCO+ and HCS+, respectively.

Novel C-2 Symmetric Molecules as α-Glucosidase and α-Amylase Inhibitors: Design, Synthesis, Kinetic Evaluation, Molecular Docking and Pharmacokinetics.

A series of symmetrical salicylaldehyde-bishydrazine azo molecules, 5a-5h, have been synthesized, characterized by 1H-NMR and 13C-NMR, and evaluated for their in vitro α-glucosidase and α-amylase inhibitory activities. All the synthesized compounds efficiently inhibited both enzymes. Compound 5g was the most potent derivative in the series, and powerfully inhibited both α-glucosidase and α-amylase. The IC50 of 5g against α-glucosidase was 0.35917 ± 0.0189 µM (standard acarbose IC50 = 6.109 ± 0.329 µM), and the IC50 value of 5g against α-amylase was 0.4379 ± 0.0423 µM (standard acarbose IC50 = 33.178 ± 2.392 µM). The Lineweaver-Burk plot indicated that compound 5g is a competitive inhibitor of α-glucosidase. The binding interactions of the most active analogues were confirmed through molecular docking studies. Docking studies showed that 5g interacts with the residues Trp690, Asp548, Arg425, and Glu426, which form hydrogen bonds to 5g with distances of 2.05, 2.20, 2.10 and 2.18 Å, respectively. All compounds showed high mutagenic and tumorigenic behaviors, and only 5e showed irritant properties. In addition, all the derivatives showed good antioxidant activities. The pharmacokinetic evaluation also revealed promising results.

Valence and Inner Electronic Excitation, Ionization, and Fragmentation of Perfluoropropionic Acid.

The photoexcitation, photoionization, and photofragmentation of gaseous CF3CF2C(O)OH were studied by means of synchrotron radiation in the valence and inner energy regions. Photofragmentation events were detected from 11.7 eV through formation of COH+, C2F4+, and the parent species M+. Because the vertical ionization potential has been reported at 11.94 eV, the starting energy used in this study, 11.7 eV, falls just inside of the tail of the ionization band in the photoelectron spectra. Information from the total ion yield spectra around the C 1s, O 1s, and F 1s ionization potentials allows the energies at which different resonance transitions take place in the molecule to be determined. These transitions have been assigned by comparison with the results of the analysis of similar compounds. In the inner energy region, both kinetic energy release (KER) values and the slope and shape of double coincidence islands obtained from photoelectron-photoion-photoion coincidence (PEPIPICO) spectra allow different photofragmentation mechanisms to be elucidated.

Synthesis of aryl pyrazole via Suzuki coupling reaction, in vitro mushroom tyrosinase enzyme inhibition assay and in silico comparative molecular docking analysis with Kojic acid.

Aryl pyrazoles are well recognized class of heterocyclic compounds found in several commercially available drugs. Owing to their significance in medicinal chemistry, in this current account we have synthesized a series of suitably substituted aryl pyrazole by employing Suzuki cross-coupling reaction. All compounds were evaluated for inhibition of mushroom tyrosinase enzyme both in vitro and in silico. Compound 3f (IC50 = 1.568 ±â€¯0.01 µM) showed relatively better potential compared to reference kojic acid (IC50 = 16.051 ±â€¯1.27 µM). A comparative docking studies showed that compound 3f have maximum binding affinity against mushroom tyrosinase (PDBID: 2Y9X) with binding energy value (-6.90 kcal/mol) as compared to Kojic acid. The 4-methoxy group in compound 3f shows 100% interaction with Cu. Compound 3f displayed hydrogen binding interaction with His61 and His94 at distance of 1.71 and 1.74 Šwhich might be responsible for higher activity compared to Kojic acid.

Electronic Properties and Dissociative Photoionization of Thiocyanates, Part III. The Effect of the Group's Electronegativity in the Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of CCl3SCN and CCl2FSCN.

Both photoelectron spectroscopy (PES) data and PhotoElectron-PhotoIon-Coincidence (PEPICO) spectra obtained from a synchrotron facility have been used to examine the electronic structure and the dissociative ionization of halomethyl thiocyantes in the valence and shallow-core S 2p and Cl 2p regions. Two simple and closely related molecules, namely, CCl3SCN and CCl2FSCN, have been analyzed to assess the role of halogen substitution in the electronic properties of thiocyanates. The assignment of the He(I) photoelectron spectra has been achieved with the help of quantum chemical calculations at the outer-valence Green's function (OVGF) level of approximation. The first ionization energies observed at 10.55 and 10.78 eV for CCl3SCN and CCl2FSCN, respectively, are assigned to ionization processes from the sulfur lone pair orbital [n(S)]. When these molecules are compared with CX3SCN (X = H, Cl, F) species, a linear relationship between the vertical first ionization energy and electronegativity of CX3 group is observed. Irradiation of CCl3SCN and CCl2FSCN with photons in the valence energy regions leads to the formation of CCl2X+ and CClXSCN+ ions (X = Cl or F). Additionally, the achievement of the fragmentation patterns and the total ion yield spectra obtained from the PEPICO data in the S 2p and Cl 2p regions and several dissociation channels can be inferred for the core-excited species by using the triple coincidence PEPIPICO (PhotoElectron-PhotoIon-PhotoIon-Coincidence) spectra.

Structures of Trichloromethyl Thiocyanate, CCl3 SCN, in Gaseous and Crystalline State.

Trichloromethyl thiocyanate, CCl3 SCN, was structurally studied in both the gas and crystal phases by means of gas electron diffraction (GED) and single-crystal X-ray diffraction (XRD), respectively. Both experimental studies and quantum chemical calculations indicate a staggered orientation of the CCl3 group relative to the SCN group. This conclusion is supported by the similarity of the C-SCN bond length to that of the anti-structure of CH2 ClSCN (Berrueta Martínez et al. Phys. Chem. Chem. Phys. 2015, 17, 15805-15812). Bond lengths and angles are similar for gas and crystal CCl3 SCN structures; however, the crystal structure presents different intermolecular interactions. These include halogen and chalcogen type interactions, the geometry of which was studied. Characteristic C-Y⋅⋅⋅N angles (Y=Cl or S) close to 180° provide evidence for typical σ-hole interactions along the halogen/chalcogen-carbon bond in N⋅⋅⋅Cl and N⋅⋅⋅S, intermolecular units.

The Structure and Conformation of (CH3 )3 CSNO.

The gas-phase molecular structure of (CH3 )3 CSNO was investigated by using electron diffraction, allowing the first experimental geometrical parameters for an S-nitrosothiol species to be elucidated. Depending on the orientation of the -SNO group, two conformers (anti and syn) are identified in the vapor of (CH3 )3 CSNO at room temperature, the syn conformer being less abundant. The conformational landscape is further scrutinized by using vibrational spectroscopy techniques, including gas-phase and matrix-isolation IR spectroscopy, resulting in a contribution of ca. 80:20 for the anti:syn abundance ratio, in good agreement with the computed value at the MP2(full)/cc-pVTZ level of approximation. The UV/Vis and resonance Raman spectra also show the occurrence of the conformational equilibrium in the liquid phase, with a moderate post-resonance Raman signature associated with the 350 nm electronic absorption.

Ionic fragmentation mechanisms of 2,2,2-trifluoroethanol following excitation with synchrotron radiation.

Gaseous 2,2,2-trifluoroethanol (TFE) is excited with synchrotron radiation between 10 and 1000 eV and the ejected electrons and positive ions are detected in coincidence. In the valence-electron energy region, the most abundant species is CH2 OH(+) . Other fragments, including ions produced by atomic rearrangements, are also detected; the most abundant are COH(+) , CFH2 (+) and CF2 H2 (+) . The energies of electronic transitions from C 1 s, O 1 s and F 1 s orbitals to vacant molecular orbitals are determined. A site-specific C 1 s excitation is observed. The photofragmentation mechanisms after the excitation of core-shell electrons are inferred from analysis of the shape and slope of the coincidence between two charged fragments in the bi-dimensional coincidence spectra. The spectra are dominated by islands that correspond to the coincidence of H(+) with several charged fragments. One of the most important channels leads to the formation of CH2 OH(+) and CF3 (+) in a concerted mechanism.

Conformational properties of ethyl- and 2,2,2-trifluoroethyl thionitrites, (CX3CH2SNO, X = H and F).

The simple 2,2,2-trifluoroethyl thionitrite molecule, CF3CH2SNO, has been prepared in good yield for the first time using CF3CH2SH and NOCl in slight excess. The vapor pressure of the red-brown compound CF3CH2SNO follows, in the temperature range between 226 and 268 K, the equation log p = 12.0-3881/T (p/bar, T/K), and its extrapolated boiling point reaches 51 °C. Its structural and conformational properties have been compared with the ethyl thionitrite analogue, CH3CH2SNO. The FTIR spectra of the vapor of both thionitrites show the presence of bands with well-defined contours, allowing for a detailed conformational analysis and vibrational assignment on the basis of a normal coordinate analysis. The conformational space of both thionitrite derivatives has also been studied by using the DFT and MP2(full) level of theory with extended basis sets [6-311+G(2df) and cc-pVTZ]. The overall evaluation of the experimental and theoretical results suggests the existence of a mixture of two conformers at room temperature. The relative abundance of the most stable syn form (N═O double bond syn with respect to the C-S single bond) has been estimated to be ca. 79 and 75% for CF3CH2SNO and CH3CH2SNO, respectively.

Photoexcitation, photoionization, and photofragmentantion of CF3CF2CF2C(O)Cl using synchrotron radiation between 13 and 720 eV.

The main inner shell ionization edges of gaseous CF3CF2CF2C(O)Cl, including Cl 2p, C 1s, O 1s, and F 1s, have been measured in Total Ion Yield (TIY) mode by using tunable synchrotron radiation, and several resonance transitions have been assigned with the help of quantum chemical calculations. Interestingly, resonance transitions observed in the C 1s region can be assigned to different carbon atoms in the molecule according to the degree of fluorine substitution. Ionic photofragmentation processes have been studied by time-of-flight mass spectrometry in the Photoelectron-Photoion-Coincidence (PEPICO) and Photoelectron-Photoion-Photoion-Coincidence (PEPIPICO) modes. These techniques revealed a "memory-lost" effect especially around the C 1s region, since the fragmentation events are independent of the energy range considered. Moreover, different fragmentation mechanisms were inferred from these spectra in the valence (13.0-21.0 eV) as well as in the inner (180.0-750.0 eV) electronic energy regions. The vibrational spectral features of CF3CF2CF2C(O)Cl have been interpreted in terms of a conformational equilibrium between two conformations (gauche and anti of the CC single bond with respect to the CCl one) at room temperature, as determined from quantum chemical calculations and the detailed analysis of the infrared spectrum.

Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation.

The electronic structure and the dissociative ionization of selenium oxychloride, OSeCl2, have been investigated in the valence region by using results from both photoelectron spectroscopy (PES) and synchrotron-based photoelectron photoion coincidence (PEPICO) spectra. The PES is assigned with the help of quantum chemical calculations at the outer-valence Green's function (OVGF) and symmetry adapted cluster/configuration interaction (SAC-CI) levels. The first energy ionization is observed at 11.47 eV assigned to the ionization of electrons formally delocalized over the Se, Cl, and O lone pair orbitals. Irradiation of OSeCl2 with photons in the valence region leads to the formation of OSeCl2(•+), OSeCl(+), SeCl2(•+), SeCl(+), and SeO(•+) ions. Furthermore, the inner shell Se 3p, Cl 2p, and Se 3s electronic regions of OSeCl2 together with S 2p, Cl 2p, and S 2s electronic regions of thionyl chloride, OSCl2, have been studied by using tunable synchrotron radiation. Thus, total ion yield spectra and the fragmentation patterns deduced from PEPICO spectra at the various excitation energies have been studied. Cl(+), O(•+), and Se(•+) ions appear as the most intense fragments in the OSeCl2 PEPICO spectra, like in the sulfur analogue OSCl2, whose photofragmentation is dominated by the Cl(+), O(•+), and S(•+) ions. Fragmentation processes in OSCl2 leading to the formation of the double coincidences involving atomic ions appear as the most intense in the PEPIPICO spectra.

Photofragmentation Mechanisms of Chlorosulfonyl Isocyanate, ClSO2NCO, Excited with Synchrotron Radiation between 12 and 550 eV.

The unimolecular photofragmentation mechanisms of chlorosulfonyl isocyanate, ClSO2NCO, excited with tunable synchrotron radiation between 12 and 550 eV, were investigated by means of time-of-flight (TOF) coincidence techniques. The main fragmentation mechanism after single ionization, produced by irradiation of an effusive beam of the sample with synchrotron light in the valence electron region, occurs through the breaking of the Cl-S single bond, giving a chloride radical and a SO2NCO(+) fragment. This mechanism contrasts with the one observed for the related FSO2NCO, in which the rupture of the S-N bond originates the FSO2(+) fragment. The energies of the shallow- (S 2p, Cl 2p, and S 2s) and core-shell (C 1s, N 1s, and O 1s) electrons were determined by X-ray absorption. Transitions between these shallow and core electrons to unoccupied molecular orbitals were also observed in the total ion yield (TIY) spectra. Fourteen different fragmentation mechanisms of the doubly charged parent ion, ClSO2NCO(2+), were inferred from the bidimensional photoelectron-photoion-photoion-coincidence (PEPIPICO) spectra. The rupture of the S-N bond can evolve to form NCO(+)/SO2(•+), NCO(+)/SO(•+), or S(•+)/NCO(+) pairs of ions. The Cl-S bond breaking originates different mechanisms, Cl(+)/SO(•+), Cl(+)/S(•+), CO(•+)/S(•+), O(•+)/SO(•+), O(•+)/Cl(+), O(•+)/S(•+), C(•+)/S(•+), and C(•+)/O(•+) pairs being detected in coincidence as the final species. Another three coincidence islands can only be explained with an initial atomic rearrangement forming ClNCO(2+), ONCO(2+), and ClCO(2+), as precursors of CO(•+)/Cl(+), O(•+)/CO(•+), and C(•+)/Cl(+) pairs, respectively. The formation of Cl(•) radical is deduced from several mechanisms.

Matrix isolation study of the conformations and photochemistry of S-ethyl fluorothioformate, FC(O)SCH2CH3.

The IR spectra of S-ethyl fluorothioformate, FC(O)SCH2CH3, were recorded in the vapor phase and compared with the Raman spectrum in the liquid state. Additional IR spectra of the compound isolated in argon and nitrogen matrices at ca. 12 K were also recorded. The title compound exhibits rich conformational equilibria at room temperature being C1 the most stable symmetry with a synperiplanar orientation of the carbonyl double bond (C═O) with respect to the S-C(sp(3)) single bond, while the C-C bond of the ethyl group presents a gauche orientation with respect to the C-S single bond. Several bands assigned to a second conformer were also observed in the IR matrix spectra. This second rotamer presents a planar skeleton (Cs point group) retaining the prevalent syn orientation of the FC(O)SCH2CH3 molecule with an antiperiplanar orientation of the C-C bond of the ethyl group with respect to the C-S bond. The variation of the nozzle temperature before matrix gas deposition gives rise to different conformer ratios. With these data an enthalpy difference of 0.45 kcal mol(-1) can be calculated between the more stable C1 and the Cs conformers. A third form, corresponding to the anti-gauche conformer, is also detected when the matrix is exposed to broad-band UV-visible irradiation. Moreover, the photochemistry of the Ar and N2 matrix-isolated species is studied. Conformational interconversion is observed at short irradiation times, whereas a decarbonylation process with the concomitant formation of a HC(S)CH3:HF molecular complex dominates the photochemistry of FC(O)SCH2CH3 of longer irradiation times. The new ethyl fluoro sulfide, FSCH2CH3, is proposed as an intermediate species.

Electronic properties of FC(O)SCH2CH3. a combined helium(I) photoelectron spectroscopy and synchrotron radiation study.

The valence electronic properties of S-ethyl flouromethanethioate (S-ethyl fluoromethsanethioate), FC(O)SCH2CH3, were investigated by means of He(I) photoelectron spectroscopy in conjunction with the analysis of the photofragmentation products determined by PEPICO (phtoelectron-photoion-coincidence) by using synchrotron radiation in the 11.1-21.6 eV photon energy range. The first band observed at 10.28 eV in the HeI photoelectron spectrum can be assigned with confidence to the ionization process from the HOMO [nπ(S) orbital], which is described as a lone pair formally localized on the sulfur atom, in agreement with quantum chemical calculations using the outer valence Green function method [OVGF/6-311++G (d,p)]. One of the most important fragmentation channels also observed in the valence region corresponds to the decarbonylation process yielding the [M-CO](·+) ion, which is clearly observed at m/z = 80. Moreover, S 2p and S 2s absorption edges have been examined by measuring the total ion yield spectra in the 160-240 eV region using variable synchrotron radiation. The dynamic of ionic fragmentation following the Auger electronic decay has been evaluated with the help of the PEPIPICO (photoion-photoion-photoelectron-coincidence spectra) technique.

Exploring the latest trends in chemistry, structure, coordination, and diverse applications of 1-acyl-3-substituted thioureas: a comprehensive review.

Acyl thioureas represent a privileged moiety with vast potential applicability across diverse fields, making them the subject of extensive research efforts. The inherent flexibility of thiourea facilitates the synthesis of a wide range of core structures with diverse functionalities and properties. The distinctive presence of hard and soft donor sites renders acyl thioureas inclined to act as versatile ligands, thereby engendering a diverse array of metal complexes incorporating acyl thiourea as a pivotal ligand. Extensive investigations into the synthesized acyl thioureas and their derivatives have culminated in the elucidation of their substantial potential across a spectrum of applications, spanning biological activities, materials chemistry, catalysis, and beyond. This literature review represents a continuation of our ongoing endeavor to compile comprehensive data on research endeavors concerning acyl thioureas over the past two years.

Electronic properties of fluorosulfonyl isocyanate, FSO2NCO: a photoelectron spectroscopy and synchrotron photoionization study.

The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV and was attributed to the ejection of electrons formally located at the π NCO molecular orbital (MO), with a contribution from nonbonding orbitals at the oxygen atoms of the SO2 group. The proposed interpretation of the photoelectron spectrum is consistent with related molecules reported previously and also with the prediction of OVGF (outer valence green function) and P3 (partial third order) calculations. The energy of the inner- and core-shell electrons was determined using X-ray absorption, measuring the total ion yield spectra, and the resonances before each ionization threshold were interpreted in terms of transitions to vacant molecular orbitals. The ionic fragmentation mechanisms in the valence energy region were studied using time-of-flight mass spectrometry as a function of the energy of the incident radiation. At 13 eV the M(+) was the only ion detected in the photoion-photoelectron-coincidence spectrum, while the FSO2(+) fragment, formed through the breaking of the S-N single bond, appears as the most intense fragment for energies higher than 15 eV. The photoion-photoion-photoelectron-coincidence spectra, taken at the inner- and core-levels energy regions, revealed several different fragmentation pathways, being the most important ones secondary decay after deferred charge separation mechanisms leading to the formation of the O(+)/S(+) and C(+)/O(+) pairs.

Conformational transferability of the sulfenyl carbonyl group -SC(O)- in cyclic thioesters.

The molecular and crystal structure of two dithiolactones (formally dimers of ε-caprothiolactone and ω-hexadecathiolactone) have been determined by X-ray diffraction at low temperature, revealing that the thioester group is planar with a synperiplanar orientation of the C═O double bond with respect to the S-C single bond. This conformational behavior is in contrast to that found for the smaller cyclic members of this family, where the antiperiplanar conformation is enforced. It is hypothesized that strain effects play a major role for the energy balance in the conformational preference. In this context, the molecular, vibrational (infrared and Raman), and electronic properties of ε-caprothiolactone have also been analyzed by using a combined experimental, including gas-phase helium I photoelectron spectroscopy, and computational approach.

Spectroscopic characterization and constitutional and rotational isomerism of ClC(O)SCN and ClC(O)NCS.

Chlorocarbonylthio- and isothiocyanate (ClC(O)SCN and ClC(O)NCS) have been isolated and characterized by IR (Ar matrix, gas), Raman (liquid), (13)C NMR and UV-visible spectroscopies. Vibrational and quantum chemical studies suggest the presence of the syn and anti conformers (SCN group with respect to the C═O bond) in the gas phase for both constitutional isomers. syn-ClC(O)SCN is preferred by ΔH° (anti/syn) = 1.3(0.3) kcal mol(-1). The solid-state structure of ClC(O)SCN has been determined by single crystal X-ray diffraction analysis at low temperature. The crystalline solid consists exclusively of molecules in the syn conformation. On the other hand, the anti form is more stable for the ClC(O)NCS isomer. The structure of ClC(O)NCS and its conformational composition were determined by gas electron diffraction. An unusual low syn → anti interconversion energy barrier of 0.98 (0.15) kcal mol(-1) was detected for ClC(O)NCS at cryogenic temperatures. The photochemistry of both constitutional isomers isolated in solid argon at 15 K was studied. Rearrangement of ClC(O)SCN to ClC(O)NCS was observed in the neat liquid and under UV-vis irradiation of ClC(O)SCN isolated in solid argon. Properties have been discussed in terms of the valence electronic structure, including the analysis of the He(I) photoelectron spectrum of ClC(O)SCN.

Computational and theoretical chemistry of newly synthesized and characterized 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-acetamides.

Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via 1H-NMR and 13C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 + + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential via Fukui indices and thermodynamic properties (entropy, enthalpy, and Gibbs free energy) of the molecule were calculated through density functional theory studies. In addition, Molecular Docking studies were conducted to investigate the anti-cancer potential of synthesized heterocyclic compounds against caspase 3, NF-KAPPA-B and P53 protein. Molecular docking analysis demonstrated a potent interaction between 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2,4-dinitrophenyl) acetamides (6d) and TP53 and NF-KAPPA-B with binding energies of - 11.8 kJ/mol and - 10.9 kJ/mol for TP53 and NF-KAPPA-B, respectively. Similarly, 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2-chlorophenyl) acetamides (6f) exhibited a strong interaction with caspase-3 with binding energy of -10.0 kJ/mol, indicating their potential as therapeutic agents against these proteins. Furthermore, the findings of current study was further strengthen by 100 ns molecular dynamics (MD) simulations. Finally, theoretical studies of oxygen balance and nitrogen percentage suggest that these molecules can be utilized as energetic materials.