Advancement in Fabrication and Characterization Techniques of Nanocomposites.

Advancements in the field of materials research have unveiled numerous unparalleled features, such as mechanical properties, clinical advances, interfacial strengthening, and porosities, providing a wide range of applications. The employment of any material begins with fabrication and characterization, demanding expertise for the effective execution of the investigation. This review encompasses the details of the working principles of some significant and frequently used fabrication and characterization techniques for various material categories, including pellets and coatings. The discussion begins with techniques for fabricating materials for various applications. A brief overview of coating synthesis methods can provide intriguing information for researchers in the field of coating fabrication. The report highlights the portrayal of morphological and physiochemical analysis techniques, followed by the estimation of the elastic modulus using nanoindentation and dynamic modulus mapping testing for the materials. Additionally, the review covers theoretical models for observing the elastic moduli of the materials. The review depicts tribological investigations of the materials, aiming to provide insight into fretting wear, pin-on-disc, and microscratch testing. The fundamentals of electrochemical characterization are presented, including the appraisal of linear polarization and potentiodynamic polarization as well as electrochemical impedance spectroscopy. Furthermore, the magnetic behavior was examined by using a vibrating sample magnetometer (VSM), and the estimation of magnetic domains in the materials was conducted through magnetic force microscopy. Thus, the report suggests that readers, especially beginners, can gain a comprehensive understanding of the extensive prospects associated with the fundamental principles of material synthesis and characterization.

Electrodeposited carbon nanostructured nickel composite coatings: A review.

The utilization of high-strength materials that can retain their strength after successive use under high mineral moisture (maximum weight of 1098 kg) for aerospace, automotive, and electromagnetic devices is challenging. Generally, coatings of nickel (Ni) and its alloys are utilized in the aforementioned applications, but the continuous use of the system degrades its mechanical stability and structural integrity. For the automotive and aerospace uses, the material should have high mechanical strength, wear tolerance, corrosion resistance, and magnetism. The bare Ni coatings can be altered with enhanced mechanical, tribological and electrochemical performances by using various reinforcements in the coatings. The abundantly used reinforcing agents are mainly carbonaceous nanoallotropes (such as graphene, carbon nanotubes, and diamond) for the fabrication of composite coatings. The current review unfolds the introduction of nickel and the major cause of damage to bare nickel coatings. Moreover, the review sheds light on how to mitigate the damage of nickel coatings with an emphasis on giving a flavor of distinct carbonaceous nanoallotropes. The conjugated studies on mechanical, wear, corrosion, and magnetic behavior of electrodeposited Ni-carbonaceous composite coatings are embraced in the review. Therefore, the present review can be endorsed by the readers for the protection of aircraft, automotive, and electromagnetic appliances.

Nanodiamond-structured zinc composite coatings with strong bonding and high load-bearing capacity.

The aerospace and automotive industries find that relying solely on the intrinsic resistance of alloys is inadequate to safeguard aircraft and automotive structural components from harsh environmental conditions. While it is difficult to attribute accidents exclusively to coating failure due to the involvement of multiple factors, there are instances where defects in the coating initiate a wear or degradation process, leading to premature and unplanned structural failures. Metallic coatings have been introduced to protect the aircraft mainly from wear due to the extreme temperatures and moisture exposure during their service life. Bare metallic coatings have a limited lifespan and need to be replaced frequently. Herein, the strength and wear resistance of zinc (Zn) coating is enhanced using varying concentrations of diamond particles as an additive in the Zn matrix (Zn-D). The dispersion strengthening mechanism is attributed to the high hardness (70 HRC), and reduced friction-of-coefficient (0.21) and dissipation energy (4.6 × 10-4 J) of electrodeposited Zn-D7.5 (7.5 g l-1 of diamond concentration) composite coating. Moreover, enhanced wear resistance with minimum wear volume (1.12 × 10-3 mm3) and wear rate (1.25 × 10-3 mm3 N-1 m-1) of the Zn-D7.5 composite coating resulted in perfect blending of diamond with Zn. The improved hardness and wear resistance for Zn-D7.5 (optimum 7.5 g l-1 diamond concentration) is due to the steadiness between well-dispersed diamonds in Zn and enrichment in load-bearing ability due to the incorporation of diamond particles. Electronic structure calculations on the zinc-diamond composite models (two configurations adopted) have been performed using the density functional theory (DFT) approach, and the in silico studies appeared to facilitate meaningful and evocative outcomes. Zn-doped diamond (C10@Zn) without hydrogen (H) atoms (binding energy: 418 kcal mol-1, i.e. showing an endothermic reaction and thermodynamically not favourable) was detected to be more stable than the Zn-doped diamond (C10H16@Zn) consisting of hydrogen (H) atoms (binding energy: -33.3 kcal mol-1, i.e. showing an exothermic reaction and thermodynamically preferable). Thus, a composite coating of zinc and diamond can be a suitable candidate for the aerospace and automotive industries.

Development of fluorescent carbon nanoparticles from Madhuca longifolia flower for the sensitive and selective detection of Cr6+: a collective experimental-computational approach.

Herein, blue-emitting carbon nanoparticles (CNPs) were synthesized using the Madhuca longifolia flower for the highly selective and sensitive detection of Cr6+ ions in aqueous media using a simple, green, and cost-effective approach, and computational experiments were also performed. The prepared CNPs were well-dispersed in water with an average diameter of 12 nm and functionalized with carbonyl, hydroxyl and carboxylic acid groups. The decrease in the fluorescence intensity of the CNPs with an increase in the content of Cr6+ provided an important signal for the sensitive and selective detection of Cr6+ in aqueous media. The limit of detection for Cr6+ in an aqueous medium was found to be 103 ppb, which is more sensitive in comparison with the previously reported study. Furthermore, the validation of the proposed higher sensing feature and more selective nature of the CNPs towards Cr6+ was also explained using an in silico approach. The results from the theoretical calculations based on the DFT approach demonstrated that the binding energy (BE) of the CNPs with three transition metal (TM) cations (Cr6+, Fe3+, and Hg2+) follows the order of Cr6+ > Fe3+ > Hg2+, where the Cr6+ TM cation associated with the CNPs possesses the highest valence state, showing the highest sensing feature and highest selectivity among the investigated ions, as expected. The metal ions associated with the CNPs having a higher charge and a smaller radius indicated a higher BE and larger degree of deformation of the CNPs. Moreover, to achieve new insights into the structural, stability/energetics, and electronic features, some useful tools, such as NCI-plot, HOMO-LUMO gap, MESP, and QTAIM analysis were employed, which facilitated noteworthy outcomes.

Stone-Wales Defect in Graphene.

2D graphene the most investigated structures from nanocarbon family studied in the last three decades. It is projected as an excellent material useful for quantum computing, artificial intelligence, and next generation advanced technologies. Graphene exists in several forms and its extraordinary thermal, mechanical, and electronic properties, principally depend on the kind of perfection of the hexagonal atomic lattice. Defects are always considered as undesired components but certain defects in graphene could be an asset for electrochemistry and quantum electronics due to the engineered electronclouds and quantum tunnelling. The authors carefully discuss the Stone-Wales imperfections in graphene and its derivatives comprehensively. A specific emphasis is focused on the experimental and theoretical aspects of the Stone-Wales defects in graphene with respect to structure-property relationships. The corroboration of extrinsic defects like external atomic doping, functionalization, edge distortion in the graphene consisting of Stone-Wales imperfections, which are very significant in designing graphene-based electronic devices, are summarized.

Triazole based Schiff bases and their oxovanadium(IV) complexes: Synthesis, characterization, antibacterial assay, and computational assessments.

The synthesis and characterization of two new Schiff base ligands containing 1,2,4-triazole moieties and their oxovanadium(IV) complexes have been reported. The ligands and their complexes were studied by ultraviolet-visible (UV-Vis), Fourier transform infrared (FTIR), proton nuclear magnetic resonance (1H NMR), electron paramagnetic resonance (EPR), X-ray diffraction (XRD), conductivity measurement, cyclic voltammetry (CV), and elemental analyses. The molar conductance of oxovanadium(IV) complexes were found to be relatively low, depicting their non-electrolytic nature. The XRD patterns reveal the size of particles to be 47.53 nm and 26.28 nm for the two complexes in the monoclinic crystal system. The molecular structures, geometrical parameters, chemical reactivity, stability, and frontier molecular orbital pictures were determined by density functional theory (DFT) calculations. The theoretical vibrational frequencies and EPR g-factors (1.98) were found to correlate well with the experimental values. A distorted square pyramidal geometry with C2 symmetry of the complexes has been proposed from experimental and theoretical results in a synergistic manner. The antimicrobial sensitivity of the ligands and their metal complexes assayed in vitro against four bacterial pathogens viz. Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella Typhi showed that the oxovanadium(IV) complexes are slightly stronger antibacterial agents than their corresponding Schiff base precursors. The binding affinities obtained from the molecular docking calculations with the receptor proteins of bacterial strains (2EUG, 3UWZ, 4GVF, and 4JVD) showed that the Schiff bases and their oxovanadium(IV) complexes have considerable capacity inferring activeness for effective inhibition. The molecular dynamics simulation of a protein-ligand (4JVD-HL2) complex with the best binding affinity of -12.8 kcal/mol for 100 ns showed acceptable stability of the docked pose and binding free energy of -15.17 ± 2.29 kcal/mol from molecular mechanics-generalized Born surface area (MM-GBSA) calculations indicated spontaneity of the reaction. The outcome of the research shows the complementary role of computational methods in material characterization and provides an interesting avenue to pursue for exploring new triazole based Schiff's bases and its vanadium compounds for better properties.

Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review.

In the advancement of novel materials, chemistry plays a vital role in developing the realm where we survive. Superalkalis are a group of clusters/molecules having lower ionization potentials (IPs) than that of the cesium atom (3.89 eV) and thus, show excellent reducing properties. However, the chemical industry and material science both heavily rely on such reducing substances; an in silico approach-based design and characterization of superalkalis have been the focus of ongoing studies in this area along with their potential applications. However, although superalkalis have been substantially sophisticated materials over the past couple of decades, there is still room for enumeration of the recent progress going on in various interesting species using computational experiments. In this review, the recent developments in designing/modeling and characterization (theoretically) of a variety of superalkali-based materials have been summarized along with their potential applications. Theoretically acquired properties of some novel superalkali cations (Li3 +) and C6Li6 species, etc. for capturing and storing CO2/N2 molecules have been unveiled in this report. Additionally, this report unravels the first-order polarizability-based nonlinear optical (NLO) response features of numerous computationally designed novel superalkali-based materials, for instance, fullerene-like mixed-superalkali-doped B12N12 and B12P12 nanoclusters with good UV transparency and mixed-valent superalkali-based CaN3Ca (a high-sensitivity alkali-earth-based aromatic multi-state NLO molecular switch, and lead-founded halide perovskites designed by incorporating superalkalis, supersalts, and so on) which can indeed be used as a new kind of electronic nanodevice used in designing hi-tech NLO materials. Understanding the mere interactions of alkalides in the gas and liquid phases and the potential to influence how such systems can be extended and applied in the future are also highlighted in this survey. In addition to offering an overview of this research area, it is expected that this review will also provide new insights into the possibility of expanding both the experimental synthesis and the practical use of superalkalis and their related species. Superalkalis present the intriguing possibility of acting as cutting-edge construction blocks of nanomaterials with highly modifiable features that may be utilized for a wide-ranging prospective application.

Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration.

Hydroxides of superalkalis (particularly, K- and Na-related species) are shown for the first time to function as superbases. A new small series of hydroxides (XM n+1OH) is designed based on superalkali species (XM n+1) where M (K and Na) is alkali metal atoms, n is the maximal formal valence of the central atom X (F, O, and N), and n ≥ 1. To probe whether such fascinating polynuclear superalkali hydroxides (SAHs), especially the K- and Na-associated moieties are as basic as the representative alkali metal hydroxides (KOH, NaOH, and LiOH) as well as similar Li-based SAHs, a comprehensive computational exploration (in the gas phase) has been reported using the framework of an ab initio method. The ab initio calculations reveal that both the K- and Na-related SAHs consisting of larger gas-phase proton affinity (PA) and gas-phase basicity (GB) values demonstrate stronger basic character compared to the LiOH and Li-based SAHs. However, the available SAHs act as strong bases as well as superbases; among the proposed K- and Na-based SAHs, remarkably, the OK3OH moiety having the highest PA (1168.4 kJ/mol) and GB (1146.9 kJ/mol) values shows the evidence of the strongest basicity (i.e., superbase/hyperbase), which exceed enough (ΔPA: 142.1 kJ/mol and ΔGB: 146.9 kJ/mol) the IUPAC-defined superbasicity threshold values (PA: 1026.3 kJ/mol and GB: 1000 kJ/mol) of 1,8-bis(dimethylamino)naphthalene (DMAN). Furthermore, theoretical signatures have been predicted via the electronic structure calculation approach in probing the dissociation energy, ionization potential, electron affinity, HOMO-LUMO gap, and chemical hardness as well as the NCI plot and QTAIM tools are used for the bonding feature analysis and such parameters are well linked with the basicity analyzing parameters. In this study, the ab initio-based computational experiments provide some new insights into the basicity features and understanding of the structural and electronic features of a small series of designed K- and Na-related SAHs. Design and synthesis of such theoretically examined SAHs may pave alternative routes for the experimentally rewarding applications.

High-Strength, Strongly Bonded Nanocomposite Hydrogels for Cartilage Repair.

Polyacrylamide-based hydrogels are widely used as potential candidates for cartilage replacement. However, their bioapplicability is sternly hampered due to their limited mechanical strength and puncture resistance. In the present work, the strength of polyacrylamide (PAM) hydrogels was increased using titanium oxide (TiO2) and carbon nanotubes (CNTs) separately and a combination of TiO2 with CNTs in a PAM matrix, which was interlinked by the bonding between nanoparticles and polymers with the deployment of density functional theory (DFT) approach. The synergistic effect and strong interfacial bonding of TiO2 and CNT nanoparticles with PAM are attributed to high compressive strength, elastic modulus (>0.43 and 2.340 MPa, respectively), and puncture resistance (estimated using the needle insertion test) for the PAM-TiO2-CNT hydrogel. The PAM-TiO2-CNT composite hydrogel revealed a significant self-healing phenomenon along with a sign toward the bioactivity and cytocompatibility by forming the apatite crystals in simulated body fluid as well as showing a cell viability of ∼99%, respectively. Furthermore, for new insights on interfacial bonding and structural and electronic features involved in the hydrogels, DFT was used. The PAM-TiO2-CNT composite model, constructed by two interfaces (PAM-TiO2 and PAM-CNT), was stabilized by H-bonding and van der Waals-type interactions. Employing the NCI plot, HOMO-LUMO gap, and natural population analysis tools, the PAM-TiO2-CNT composite has been found to be most stable. Therefore, the prepared polyacrylamide hydrogels in combination with the TiO2 and CNT can be a remarkable nanocomposite hydrogel for cartilage repair applications.

Computational Study on the Structure, Stability, and Electronic Feature Analyses of Trapped Halocarbons inside a Novel Bispyrazole Organic Molecular Cage.

Computational experiments on a novel crystal (Bharadwaj et al. Cryst. Growth Des. 2019, 19, 369-375) having a series of seven host-guest complexes (HGCs) where the host species belong to the family of a novel bispyrazole organic cryptand (BPOC) and their structural, stability, and the electronic feature analyses have been reported using the quantum chemical calculation approach. This report systematically unravels an inclusive theory-based experiment on the well-known guest solvents (S) like halocarbon solvents [CCl4, CHCl3/CHCl3' (two orientations), CH2Cl2 , C2H4Cl2 , C2H4Br2 , and C2HCl3 ] and a few model chlorofluorocarbons (CFCs) (CClF3 , CCl2F2 , and CCl3F) trapped inside the host (BPOC) cryptand, which are the crux in forming the structures of biological and supramolecular systems. Using the implicitly dispersion-corrected DFT (M06-2X/6-31G*) approach, the BPOC molecular cage and its host-guest capabilities were evaluated for the encapsulation of the above said halocarbon solvents as well as the CFC models. The encapsulated C2H4Br2 solvent inside the BPOC cage is found to be the most stable among all the HGCs; however, common in the solid phase, similar binary complexes have not been formerly examined in any gas/solvent-phase studies of the BPOC host species. Moreover, very interestingly, the stability pattern of the host-guest complexes enhances for the CFC models when the number of Cl atoms is increased. As the halogenated solvents through halogen and H-bonding are very decisive in understanding and controlling chemical reactions, the NCI-plots support the presence of the halogen bonding (C-Cl/Br···π) and H-bonding (C-H···π) interactions playing an imperative role in stabilizing the guests (solvents) inside the hydrophobic cavity. To get more insights, the HOMO-LUMO and MESP plots as well as natural population analyses have also been highlighted. This theoretical study portrays an inclusive information about the structural, stability, and electronic feature analyses of the host-guest assemblies consisting of the halogen and H-bonding interactions at the atomic level where the influences of such halocarbon solvents play crucial roles in comprehending and managing chemical reactions.

A review on hydroxyapatite coatings for the biomedical applications: experimental and theoretical perspectives.

The production of hydroxyapatite (HAP) composite coatings has continuously been investigated for bone tissue applications during the last few decades due to their significant bioactivity and osteoconductivity. Herein, we highlight the recent experimental and theoretical progresses on HAP coatings, which may bridge the existing gap between theory and practice. The experimental studies mainly deal with electrochemical (EC) and electrophoretic (EP) deposition for the synthesis of nano-HAP in the form of coatings. Additionally, the biocompatible coating method for the fabrication of HAP composite coatings, the plasma spraying (PS) technique, and its mechanism are discussed in this review. Furthermore, the adhesion strength, mechanical, tribological and electrochemical phenomena of HAP composite coatings are critically analyzed. Their ameliorated bactericidal activity is also discussed to recognize the possibility of substituted HAP coatings from a clinical perspective. In addition, computational studies on the HAP system are explored in this report, including the first-principles density functional theory, ab initio modeling and molecular dynamics simulations. Thus, the main significance of this review is to present a collective discussion on the structural features, interfacial mechanics and binding aspects by experimental and theoretical investigations for HAP-based biomaterials, which can provide clear insights for the future research related to orthopedic applications.

Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach.

A new approach to quantify hydrogen bond strengths based on interaction coordinates (HBSBIC) is proposed and is very promising. In this research, it is assumed that the projected force field of the fictitious three atoms fragment (DHA) where D is the proton donor and A is the proton acceptor from the full molecular force field of the H-bonded complex characterizes the hydrogen bond. The "interaction coordinate (IC)" derived from the internal compliance matrix elements of this three-atom fragment measures how the DH covalent bond (its electron density) responds to constrained optimization when the HA hydrogen bond is stretched by a known amount (its electron density is perturbed by a specified amount). This response of the DH bond, based on how the IC depends on the electron density along the HA bond, is a measure of the hydrogen bond strength. The inter- and intramolecular hydrogen bond strengths for a variety of chemical and biological systems are reported. When defined and evaluated using the IC approach, the HBSBIC index leads to satisfactory results. Because this involves only a three-atom fragment for each hydrogen bond, the approach should open up new directions in the study of "appropriate small fragments" in large biomolecules.

Quantification of Aromaticity Based on Interaction Coordinates: A New Proposal.

Attempts to establish degrees of aromaticity in molecules are legion. In the present study, we begin with a fictitious fragment arising from only those atoms contributing to the aromatic ring and having a force field projected from the original system. For example, in benzene, we adopt a fictitious C6 fragment with a force field projected from the full benzene force field. When one bond or angle is stretched and kept fixed, followed by a partial optimization for all other internal coordinates, structures change from their respective equilibria. These changes are the responses of all other internal coordinates for constraining the bond or angle by unit displacements and relaxing the forces on all other internal coordinates. The "interaction coordinate" derived from the redundant internal coordinate compliance constants measures how a bond (its electron density) responds for constrained optimization when another bond or angle is stretched by a specified unit (its electron density is perturbed by a finite amount). The sum of interaction coordinates (responses) of all bonded neighbors for all internal coordinates of the fictitious fragment is a measure of the strength of the σ and π electron interactions leading to aromatic stability. This sum, based on interaction coordinates, appears to be successful as an aromaticity index for a range of chemical systems. Since the concept involves analyzing a fragment rather than the whole molecule, this idea is more general and is likely to lead to new insights.

Crystal Structure of Mycobacterium tuberculosis H37Rv AldR (Rv2779c), a Regulator of the ald Gene: DNA BINDING AND IDENTIFICATION OF SMALL MOLECULE INHIBITORS.

Here we report the crystal structure of M. tuberculosis AldR (Rv2779c) showing that the N-terminal DNA-binding domains are swapped, forming a dimer, and four dimers are assembled into an octamer through crystal symmetry. The C-terminal domain is involved in oligomeric interactions that stabilize the oligomer, and it contains the effector-binding sites. The latter sites are 30-60% larger compared with homologs like MtbFFRP (Rv3291c) and can consequently accommodate larger molecules. MtbAldR binds to the region upstream to the ald gene that is highly up-regulated in nutrient-starved tuberculosis models and codes for l-alanine dehydrogenase (MtbAld; Rv2780). Further, the MtbAldR-DNA complex is inhibited upon binding of Ala, Tyr, Trp and Asp to the protein. Studies involving a ligand-binding site G131T mutant show that the mutant forms a DNA complex that cannot be inhibited by adding the amino acids. Comparative studies suggest that binding of the amino acids changes the relative spatial disposition of the DNA-binding domains and thereby disrupt the protein-DNA complex. Finally, we identified small molecules, including a tetrahydroquinoline carbonitrile derivative (S010-0261), that inhibit the MtbAldR-DNA complex. The latter molecules represent the very first inhibitors of a feast/famine regulatory protein from any source and set the stage for exploring MtbAldR as a potential anti-tuberculosis target.

Synthesis, molecular modeling and bio-evaluation of cycloalkyl fused 2-aminopyrimidines as antitubercular and antidiabetic agents.

An economical and efficient one step synthesis of a series of 8-(arylidene)-4-(aryl)-5,6,7,8-tetrahydro-quinazolin-2-ylamines and 9-(arylidene)-4-(aryl)-6,7,8,9-tetrahydro-5H-cycloheptapyrimidin-2-ylamines by the reaction of bis-benzylidene cycloalkanones and guanidine hydrochloride in presence of NaH has been developed. All the synthesized compounds were evaluated against Mycobacterium tuberculosis H(37)Rv strain and the α-glucosidase and glycogen phosphorylase enzymes. Few of the compounds have shown interesting in vitro activity with MIC up to 3.12 µg/mL against M. tuberculosis and very good inhibition of α-glucosidase and glycogen phosphorylase enzymes. The most potent non toxic compound 40 exhibited about 58% ex vivo activity at MIC of 3.12 µg/mL. The present study opens a new gate to synthesize antitubercular agents for diabetic TB patients. In silico docking studies indicate that mycobacterial dihydrofolate reductase is the possible target of these compounds.

Application of click chemistry towards an efficient synthesis of 1,2,3-1H-triazolyl glycohybrids as enzyme inhibitors.

An efficient synthesis of novel 1,2,3-1H-triazolyl glycohybrids with two or more than two sugar units or a chromenone moiety via copper-catalysed azide-alkyne cycloaddition (CuAAC), a 1,3-dipolar cycloaddition of glycosyl azides to 2,3-unsaturated alkynyl glycosides or propargyloxy coumarins is described. The synthesised glycohybrids were screened for their α-glucosidase, glycogen phosphorylase and glucose-6-phosphatase inhibitory activities. A few of the glycohybrids showed promising inhibitory activities against these enzymes.

Antimicrobial studies of some novel quinazolinones fused with [1,2,4]-triazole, [1,2,4]-triazine and [1,2,4,5]-tetrazine rings.

Three series of novel and new fused heterocyclic systems, viz. triazolo[4,3-a]-quinazolin-7-ones (4), [1,2,4,5]-tetrazino[4,3-a]-quinazolin-8-ones (6) and indolo[2,3-c][1,2,4]-triazino[4,3-a]-quinazolin-8-ones (8) have been synthesized from the key intermediate 3-(substituted-phenyl)-2-hydrazino-quinazolin-4-ones (3). Thus, condensation of (3) with appropriate aromatic acids in the presence of DCC in dichloromethane afforded the fused system (4), while reaction of (3) with isatin in methanol gave the corresponding Schiff base (7) which on cyclodehydration furnished another fused heterocyclic system (8). The intermediate (3) on refluxing with substituted-phenylisothiocyanate gave the substituted-thiosemicarbazide (5), which on oxidative cyclization with bromine in CCl(4) furnished the novel fused system (6). The structures of intermediate and final compounds have been determined by means of IR, (1)H NMR, (13)C NMR, UV and elemental analysis. All the synthesized compounds have been screened for their antibacterial activity against gram-negative bacteria, Escherichia coli, Pseudomonas aeruginosa and gram-positive bacteria, Streptococcus pneumoniae, Bacillus subtilis, as well as demonstrated significant antifungal activity against fungi viz. Candida albicans, Aspergillus fumigatus, Aspergillus flavus, and Aspergillus niger.