BITS Faculty Publications
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Item The influence of moringa oleifera biomass and extraction methods on biogenic synthesis of iron nanoparticles for inhibition of microbial pollutants(MDPI, 2026) Goonetilleke, AshanthaBiogenic nanoparticles have recently emerged as promising bacterial growth inhibitors, requiring low concentrations and not producing harmful byproducts. However, knowledge gaps remain regarding how different extraction techniques affect nanoparticle synthesis, thereby influencing their replicability and scalability across various applications. To address these knowledge gaps, this study compared six extracts derived from Moringa oleifera biomass for the synthesis of iron oxide nanoparticles. Multivariate statistical analyses correlated extraction methods with biomolecule content (polyphenols, flavonoids, carbohydrates, proteins), iron percentage, and E. coli growth inhibition. All extracts showed varying concentrations of biomolecules, and different extraction methods were preferable for specific components. Flavonoids were best extracted by salting-out, while infusion methods were better for obtaining carbohydrates. Higher percentages of iron (22.77%) were linked to the presence of polyphenols and flavonoids. Nanoparticles prepared using salting-out and infusion extraction from leaf biomass displayed the highest efficiency in inhibiting E. coli growth, up to a dilution factor of 4. The outcomes of this research study provide an in-depth understanding of the role of specific biomolecules in biogenic nanoparticle synthesis, confirming that both synthesis yield and application effectiveness depend on the extract preparation method.Item Remarkable tribo-mechanical, anticorrosion and antibacterial properties of ZnCu/GNPs composite coatings prepared by electro-co-deposition technique(Elsevier, 2024-06) Rathore, Jitendra S.; Belgamwar, Sachin U.Herein, we report the fabrication of graphene nanoplatelets (GNPs) reinforced zinc-copper (ZnCu) matrix composite coatings on a stainless-steel substrate using electro-co-deposition technique. The influence of varying concentrations of GNPs in the acidic electrolyte bath on the microstructure, chemical composition, phase structure, hardness, wear resistance, corrosion resistance, and antibacterial activity of ZnCu/GNPs composite coating was investigated. The microhardness of the ZnCu/GNPs composite coating with a GNPs concentration of 100 mg/L is compared with pure ZnCu coating, which has a 90 % significant enhancement, while (50 mg/L) has 86 %, and (25 mg/L) has 50 %. Also, ZnCu/GNPs composite coating showed a wear loss of 10 mg for 100 mg/L GNPs sample with an increase in microhardness. The bacterial resistance assays were conducted against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus). The results reveal a notable improvement in the anti-bacterial activity of the ZnCu/GNPs composite coating. The corrosion rate of the ZnCu/GNPs composite coating in 3.5 wt % NaCl solution steadily decreased when the concentration of GNPs in the electrolyte bath was increased to 100 mg/L. These findings hold great potential for various applications, including healthcare settings where preventing healthcare-associated infections is critical, public infrastructure to prolong the lifespan of structures, and marine coatings to protect against corrosion in harsh marine environments.Item Investigation of antibacterial potential of Natsiatum herpeticum Buch.-Ham. ex Arn. using in silico-in vitro approach(Elsevier, 2024-01) Jadhav, Hemant R.Since ages, natural products have laid the foundation for the development of promising antimicrobials. With the advent of antimicrobial resistance, the search for effective antimicrobials continues as its shortfall will menace the healthcare system. Natsiatum herpeticum remained the least explored plant despite its ethnopharmacological claims. DNA barcoding was performed to identify and ensure quality control of the plant materials used in the experiment. QToF-MS analysis followed by network pharmacology revealed TNF and IRAK4 to be the two gene targets that can be modulated by the compounds present in the extract. Analysis of potential drug-like compounds using molecular docking (against 1KZN, 2VF5, 2W9S, and 4CJN) and MD simulation suggested compound CPD2 to be the most potent molecule against the bacterial targets. Bacteriostatic activity against E. coli was exhibited by the extract (MIC=50 μg/ml) in the microtiter-plate dilution method. Our results suggest that N. herpeticum not only exhibits potential bacteriostatic activity against E. coli but can also modulate host-immune responses via TNF and IRAK4-associated pathways.Item Synthesis, Antibacterial Evaluation, and Computational Studies of a Diverse Set of Linezolid Conjugates(MDPI, 2022) Sakhuja, RajeevThe development of new antibiotics to treat multidrug-resistant (MDR) bacteria or possess broad-spectrum activity is one of the challenging tasks. Unfortunately, there are not many new antibiotics in clinical trials. So, the molecular hybridization approach could be an effective strategy to develop potential drug candidates using the known scaffolds. We synthesized a total of 31 diverse linezolid conjugates 3, 5, 7, 9, 11, 13, and 15 using our established benzotriazole chemistry with good yield and purity. Some of the synthesized conjugates exhibited promising antibacterial properties against different strains of bacteria. Among all the synthesized compounds, 5d is the most promising antibacterial agent with MIC 4.5 µM against S. aureus and 2.25 µM against B. subtilis. Using our experimental data pool, we developed a robust QSAR (R2 = 0.926, 0.935; R2cvOO = 0.898, 0.915; R2cvMO = 0.903, 0.916 for the S. aureus and B. subtilis models, respectively) and 3D-pharmacophore models. We have also determined the drug-like properties of the synthesized conjugates using computational tools. Our findings provide valuable insight into the possible linezolid-based antibiotic drug candidates.Item Recent trends in the design of antimicrobial agents using Ugi-multicomponent reaction(Elsevier, 2021-08) Sundriyal, SandeepMulti-drug resistant (MDR) forms of several bacteria, fungi, viruses, and parasites pose a serious challenge to human health and economy. Hence, the rise of antimicrobial resistance (AMR) requires the expedient discovery of novel antimicrobial agents with a unique mode of action. Ugi multicomponent reaction (Ugi-MCR) and its variants have proved to be an important tool in the hand of a medicinal chemist. Traditional Ugi reaction provides one-step access to peptide-like molecules. However, several modifications of Ugi products are now available, enabling the design of diverse molecular scaffolds. This has tremendously expanded the scope of Ugi-MCR in drug discovery. This review focuses on the recently reported application of Ugi reaction in the design of molecules against important pathogenic microbes and parasites. The design, synthesis, and bioactivities of important lead molecules from the literature is discussed. Towards the end, we also provide our perspective highlighting the overall trends in Ugi-MCR enabled antimicrobial drug design and future prospects.Item Dual antibacterial and anti-inflammatory efficacy of a chitosan-chondroitin sulfate-based in-situ forming wound dressing(Elsevier, 2022-12) Roy, AniruddhaNone of the currently available wound dressings exhibit combined antibacterial and anti-inflammatory activity. Using polyelectrolyte complexation (PEC) between a cationic polysaccharide chitosan (CH) and an anionic glycosaminoglycan chondroitin sulfate (CS), we have developed a unique in-situ forming scaffold (CH-CS PEC), which develops at the wound site itself to influence the function of the wound bed cells. The current study demonstrated that CH-CS PEC could induce bacterial cell death through membrane pore formation and increased ROS production. Moreover, possibly due to its unique material properties including medium-soft viscoelasticity, porosity, and surface composition, CH-CS PEC could modulate macrophage function, increasing their phagocytic ability with low TNF-α and high IL-10 production. Faster wound closure and decreased CFU count was observed in an in-vivo infected wound model, with reduced NF-κB and increased VE-cadherin expression, indicating reduced inflammation and enhanced angiogenesis. In summary, this study exhibited that CH-CS PEC has substantial antibacterial and immunomodulatory properties.Item Design, synthesis, in silico studies, and evaluation of novel chalcones and their pyrazoline derivatives for antibacterial and antitubercular activities(Springer, 2020-07) Murugesan, SankaranarayananA new series of naphthyl chalcones (3a–3p) and their pyrazoline derivatives (4a–4h) were synthesized using substituted acetophenones, substituted naphthaldehydes, and hydrazine hydrate as starting materials. All the synthesized compounds were characterized by IR, NMR, and mass spectrometric analysis and screened for antimycobacterial activity against Mycobacterium tuberculosis H37Rv (ATCC 27924) and antibacterial activity against Staphylococcus aureus (MTCC 96), Bacillus subtilis (MTCC 441), Escherichia coli (MTCC 443) and Klebsiella pneumonia (MTCC 109). Compounds 3b and 3p exhibited significant antibacterial activity against all the tested bacterial strains. Amongst the synthesized compounds, compound 4b with 2-hydroxy-5-bromophenyl substitution at 3rd position of pyrazoline showed significant antimycobacterial activity with MIC of 6.25 µM comparable to that of standard isoniazid. The synthesized compounds were further screened for their cytotoxic activity against the MDA-MB-231 and SKOV3 cell lines. The compounds 3a, 3l, 4b, 4c, 4e, and 4h did not exhibit any cytotoxicity, and other compounds exhibited IC50 values higher than 8 and 22 µM against MDA-MB-231 and SKOV3 cell lines, respectively, compared to 1.20 and 1.30 µM shown by standard doxorubicin. To find out the putative binding mode of significantly active and weakly active compounds, a molecular docking study was also performed. In that, the most active compound 4b, displayed a hydrogen bond interaction with docking score of −10.50 kcal/mol and energy of −44.50 weakly active compound 3h did not show any crucial hydrogen bond interaction with the surrounded amino-acid residues and revealed a docking score of −6.74 and docking energy of −42.50.Item Groundwater defluoridation and disinfection using carbonized bone meal impregnated polysulfone mixed matrix hollow-fiber membranes(Elsiever, 2020-02) Chatterjee, SomakDefluoridation and disinfection of groundwater have been attempted in this study, using carbonized bone meal (CBM) impregnated polysulfone based mixed matrix hollow fiber membrane. The membranes were characterized in terms of permeability, hydrophilicity, molecular weight cut off for different CBM concentrations. The membrane permeability was decreased from 5 × 10−10 m/Pa.s (without CBM) to 2.8 × 10-11 m/Pa.s with addition of 15 wt% CBM. Corresponding reduction in molecular weight cut off was from 85 kDa to 23 kDa. Variation of such properties were corroborated by the scanning electron micrographs of the prepared membranes that showed the membrane morphology became dense due to CBM addition in the polymer matrix. However, membrane hydrophilicity became more pronounced. In addition, the surface roughness of the prepared membranes was increased facilitating the adsorptive properties. The maximum fluoride adsorption capacity of the hollow fibers with 15 wt% CBM was observed to be 5 mg/g. Breakthrough studies were conducted for the membranes in cross flow filtration mode that showed a fresh membrane (area: 0.029 m2) can filter fluoride contaminated feed solution successfully for 24 h and 19 h, for the first and second regeneration cycles. For a real-life groundwater feed solution, the breakthrough time was observed to be 18 h. The bacterial concentration in the filtrate samples was found to be 0 CFU/ml, highlighting the antibacterial property of the prepared membranes.