Browsing by Author "Udayakumar, U."

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A Molecular-Level Exploration of Dopant-Free Pyrazine-Derived Hole Transport Materials: Investigation of Interfacial Interaction in Perovskite Photovoltaics
(John Wiley and Sons Inc, 2025) Sheshachala, A.; Keremane, K.S.; Bhat, V.G.; Karunakar Shankar, S.; Asuo, I.M.; Doumon, N.Y.; Poudel, B.; Udayakumar, U.
The development of innovative core structures and peripheral groups for organic hole-transporting materials (HTMs) continues to be a focal point in enhancing the performance of perovskite solar cells (PVSCs). This study reports the design and synthesis of dopant-free pyrazine-based HTMs. PS1 features a D–A–D type structure with pyrazine as the acceptor and 4,4?-dimethoxy triphenylamine (4,4?-OMe-TPA) as the donor, while PS2 adopts a D–?–A–?–D configuration with an additional thiophene unit as ?-spacer along with 4,4?-OMe-TPA as donor. Both compounds are synthesized through a simple two-step synthetic procedure. These HTMs are subjected to structural, photophysical, electrochemical, theoretical, and photoelectrochemical studies with an emphasis on evaluation of structure–property relationships. Theoretical studies are conducted to explore the electronic distribution, optimized molecular structure, and frontier molecular orbitals. Their performance in PVSCs is systematically evaluated without adding dopants. PS2 exhibits superior photoluminescence quenching compared to PS1, indicating more efficient charge transfer from the perovskite layer. Notably, PS2 achieves a power conversion efficiency (PCE) of 11.9%, surpassing the performance of PS1 (PCE of 10.15%). These findings highlight the potential of adjusting the electron-deficient core and ?-bridge units as an effective strategy to optimize the properties of HTMs and improve their performance in PVSC applications. © 2025 Wiley-VCH GmbH.
Amelioration of opto - Electronic response of thiophene - Imidazo[2,1- b] [1,3,4]thiadiazole based organic semiconductors
(American Institute of Physics Inc. subs@aip.org, 2019) Kakekochi, K.; Udayakumar, U.
Two new donor-acceptor (D - A) type organic semiconductors V-1 and V-2 containing thiophene as the donor unit were designed and synthesized following Knoevenagel condensation reaction. The structures of the synthesized molecules were characterized by mass spectroscopy and 1H NMR spectroscopy. The photophysical properties were investigated by UV-vis spectroscopy and fluorescence spectroscopy. The electrochemical properties were studied by cyclic voltammetry. The density functions theory (DFT) studies were performed to examine the frontier molecular orbital energy states. Both electrochemical analysis and DFT studies revealed that the HOMO of V-2 is shifted to higher energy compared to that of V-1 due to the stronger electron donating ability of methoxy group in V-2 compared to that of methyl group in V-1. The optical and electrochemical results revealed that the synthesized organic semiconductors are suitable donor materials for bulk hetero - junction solar cells. Â© 2018 Author(s).
An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs
(Springer Nature, 2025) Etikyala, U.; Reddyrajula, R.; Vani, T.; Kuchana, V.; Udayakumar, U.; Vijjulatha, V.
Akt1 (protein kinase B) has become a major focus of attention due to its significant functionality in a variety of cellular processes and the inhibition of Akt1 could lead to a decrease in tumour growth effectively in cancer cells. In the present work, we discovered a set of novel Akt1 inhibitors by using multiple computational techniques, i.e. pharmacophore-based virtual screening, molecular docking, binding free energy calculations, and ADME properties. A five-point pharmacophore hypothesis was implemented and validated with AADRR38. The obtained R2 and Q2 values are in the acceptable region with the values of 0.90 and 0.64, respectively. The generated pharmacophore model was employed for virtual screening to find out the potential Akt1 inhibitors. Further, the selected hits were subjected to molecular docking, binding free energy analysis, and refined using ADME properties. Also, we designed a series of 6-methoxybenzo[b]oxazole analogues by comprising the structural characteristics of the hits acquired from the database. Molecules D1–D10 were found to have strong binding interactions and higher binding free energy values. In addition, Molecular dynamic simulation was performed to understand the conformational changes of protein–ligand complex. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.
An investigation on photophysical and third–order nonlinear optical properties of novel thermally–stable thiophene–imidazo [2,1-b][1,3,4] thiadiazole based azomethines
(Elsevier Ltd, 2019) Kakekochi, V.; Udayakumar, U.; Nikhil, N.P.; Chandrasekharan, K.
The use of ?–conjugated semiconducting materials in flexible and large–area optoelectronic devices is proliferated worldwide owing to the easy structural modifications and solution processability possible, leading to the change in opto–electronic properties. In this context, new class of thiophene and imidazo [2,1-b][1,3,4] thiadiazole (ITD) based conjugated azomethines (TI1–TI3) were designed and synthesized. The photophysical and electrochemical properties of the synthesized azomethines (TI1–TI3) were investigated experimentally, which were further validated with the aid of theoretical calculations. Further, the azomethines TI1 and TI2 were subjected to Z–scan analysis to study the nonlinear optical (NLO) properties. The molecules exhibited effective two photon absorption (TPA) with the large nonlinear absorption coefficient (?eff) of the order of 10?10 m W?1. The planar structure of TI1 furnished a better interaction between donor and acceptor moieties and extended the ?–conjugation, providing an improved ?eff (0.81 × 10?10 m W?1) to TI1 compared to that of TI2 (0.55 × 10?10 m W?1). From the results it is inferred that the molecules could be of potential materials to be used in efficient photonic devices. © 2019 Elsevier Ltd
Benzothiazole derivatives as p53-MDM2 inhibitors: in-silico design, ADMET predictions, molecular docking, MM-GBSA Assay, MD simulations studies
(Taylor and Francis Ltd., 2025) Shridhar Deshpande, N.; Naik, S.; Udayakumar, U.; Ghate, S.D.; Dixit, S.R.; Awasthi, A.; Revanasiddappa, B.C.
Breast cancer stands as the most prevalent malignancy among the female populace. One of the pivotal domains in the therapeutic landscape of breast cancer revolves around the precise targeting of the p53-MDM2 inhibitory pathway. The advent of p53-MDM2 inhibition in the context of developing treatments for breast cancer marks a significant stride. In the quest for enhancing the efficacy of p53-MDM2 inhibition against breast cancer, a new series of benzothiazole compounds (B1-B30) was designed through in-silico methodologies in the present work. Using Schrodinger Maestro, the compounds underwent molecular docking assessments against the p53-MDM2 target (PDB: 4OGT). Compared to reference compounds, B25 and B12 exhibited notably elevated glide scores. Extensive in-silico studies, including ADMET and toxicity evaluations, were performed to predict pharmacokinetics, drug likeness, and toxicity. All compounds adhered to Lipinski criteria, signifying favorable oral drug properties. The MM-GBSA analysis indicated consistent binding free energies. Molecular dynamics simulations for B25 over 200 ns assessed complex stability and interactions. In summary, these compounds exhibit potential for future cancer therapy medication development. © 2023 Informa UK Limited, trading as Taylor & Francis Group.
Click chemistry assisted synthesis of imidazo[1,2-a]pyrimidine-1,2,3-triazole hybrids as promising antitubercular agents: Design, characterization, in-vitro biological evaluation, molecular docking, DFT and in-silico ADME studies
(Elsevier B.V., 2025) P, D.; Naik, S.; Veeranagaiah, N.S.; Udayakumar, U.
In this work, the molecular hybridization approach was employed to design a series of imidazo[1,2-a]pyrimidine -1,2,3-triazole derivatives (P1-P18), and the designed hybrid molecules were synthesized using a click chemistry protocol. The structure of one of the final compounds P10, was validated by single-crystal X-ray diffraction investigation. Among these 18 compounds, P3, P13, and P15 demonstrated encouraging antitubercular action against the M. tuberculosis H37Rv strain with minimum inhibitory concentrations (MIC) of 12.05 and 11.95 µM of (P3 and P13) or 6.75 µM (P15). In addition, at various concentrations, the target compounds demonstrated strong antifungal activity against P. anomala and A. flavus and antibacterial activity against S. aureus and Escherichia coli. The potent anti-TB agents (P3, P13, and P15) are non-toxic in the toxicity test performed using VERO cell lines. Furthermore, In-silico ADME, molecular docking (with InhA and CYP121), and DFT analysis data revealed that the active compounds have substantial potential as candidates for the development of novel antitubercular medicines. © 2025 Elsevier B.V.
Design of new phenothiazine-thiadiazole hybrids via molecular hybridization approach for the development of potent antitubercular agents
(Elsevier Masson SAS 62 rue Camille Desmoulins Issy les Moulineaux Cedex 92442, 2015) Ramprasad, J.; Nayak, N.; Udayakumar, U.
A new library of phenothiazine and 1,3,4-thiadiazole hybrid derivatives (5a-u) was designed based on the molecular hybridization approach and the molecules were synthesized in excellent yields using a facile single-step chloro-amine coupling reaction between 2-chloro-1-(10H-phenothiazin-10-yl)ethanones and 2-amino-5-subsituted-1,3,4-thiadiazoles. The compounds were evaluated for their in vitro inhibition activity against Mycobacterium tuberculosis H37Rv (MTB). Compounds 5g and 5n were emerged as the most active compounds of the series with MIC of 0.8 ?g/mL (?1.9 ?M). Also, compounds 5a, 5b, 5c, 5e, 5l and 5m (MIC = 1.6 ?g/mL), and compounds 5j, 5k and 5o (MIC = 3.125 ?g/mL) showed significant inhibition activity. The structure-activity relationship demonstrated that an alkyl (methyl/npropyl) or substituted (4-methyl/4-Cl/4-F) phenyl groups on the 1,3,4-thiadiazole ring enhance the inhibition activity of the compounds. The cytotoxicity study revealed that none of the active molecules are toxic to a normal Vero cell line thus proving the lack of general cellular toxicity. Further, the active molecules were subjected to molecular docking studies with target enzymes InhA and CYP121. © 2015 Elsevier Masson SAS. All rights reserved.
Design, synthesis and molecular docking of 5-fluoro indole derivatives as inhibitors of PI3K/Akt signalling pathway in cervical cancer
(Elsevier B.V., 2024) Etikyala, U.; Reddyrajula, R.; Pasha, A.; Udayakumar, U.; Pawar, S.C.; Vijjulatha, V.
The PI3K/Akt signalling pathway promotes variety of cellular processes and the inhibition of PI3K/Akt signalling pathway could lead to decrease in tumour growth effectively in cancer cells. AD412, an indole derivative, is a potent immunosuppressive agent which also reported as an anticancer agent through significant inhibition of PI3K/Akt signalling pathway. In this current work, we designed and synthesized the two diverse lead series of 5-fluoro indole derivatives (6a-l and 11a-l) by specific structural modifications of AD412. In total, 24 new derivatives were evaluated for their antiproliferative activity against two cervical cancer cell lines (HeLa and SiHa) and a normal cell line (HEK 293). Among them, 6e exhibited excellent antiproliferative activity against HeLa and SiHa cells with IC50 values of 9.366 and 8.475 µM respectively, as well displayed a low toxicity profile. Further, 6e inhibited the migration and invasion of HeLa cells in a dose-dependent manner by affecting the synthesis of DNA. Moreover, the Western blot analysis revealed that 6e could inhibit cervical cancer progression by downregulating the PI3K-p85 and phosphorylation of Akt in Hela cells. In vitro mechanism studies demonstrated that 6e could significantly increase apoptosis in HeLa cells by upregulating the expression of proapoptosis related protein Bax. The binding mechanism and the activity profile of 5-fluoro indole derivatives were validated by employing molecular docking studies against the active sites of Akt and PI3K enzymes. In addition, in silico ADME and pharmacokinetic parameters prediction of compound 6e resulted in good oral bioavailability. Therefore, compound 6e could be a lead compound for further development of PI3K/Akt inhibitors and anticancer agents. © 2024
Design, Synthesis, and Biological Evaluation of New 8-Trifluoromethylquinoline Containing Pyrazole-3-carboxamide Derivatives
(HeteroCorporation, 2017) Nayak, N.; Ramprasad, J.; Udayakumar, U.
The article describes the design, synthesis, and characterization of a new series of 8-trifluoromethylquinoline substituted pyrazole-3-carboxamides (9a, 9b, 9c, 9d, 9e, 9f, 9g, 9h, 9i, 9j, 9k, 9l, 9m, 9n, 9o, 9p, 9q, 9r, 9s, 9t) derived from different primary and secondary amines. The intermediate and target compounds were characterized using spectroscopic methods. The structures of intermediate 7 and target molecule 9d were evidenced by the single crystal X-ray study. All the synthesized target compounds (9a, 9b, 9c, 9d, 9e, 9f, 9g, 9h, 9i, 9j, 9k, 9l, 9m, 9n, 9o, 9p, 9q, 9r, 9s, 9t) and three intermediates (6, 7, 8) were screened for their in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv strain. Two compounds, 9k and 9t, showed significant inhibition activity with MIC of 3.13 µg/mL, which is comparable with the activity of standard drug, ethambutol. The carboxamides derived from benzylamine derivatives were more active than their aniline analogs. In general, the hybrid amides with a N-methylene linkage (-CONHCH2-) exhibited enhanced antitubercular activity. In the antibacterial screening, intermediate 3-hydrazinyl-2-methyl-8-(trifluoromethyl)quinoline (6) displayed remarkable activity against the tested bacterial strains. Further, the active anti-TB derivatives were non-toxic to benign NIH 3T3 cells, which demonstrate the lack of general cellular toxicity and hence signifies their suitability for further lead development. © 2015 HeteroCorporation
Design, synthesis, characterization, and biological evaluation of novel pyrazine-1,3,4-oxadiazole/[1,2,4] triazolo[3,4-b][1,3,4]thiadiazine hybrids as potent antimycobacterial agents
(Elsevier B.V., 2024) Naik, S.; Dinesha, P.; Udayakumar, U.; Shetty, V.P.; Deekshit, V.K.
In this study, we present novel pyrazine-1,3,4-oxadiazole hybrids (T1-T9) and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazine derivatives (T10-T18), which possess remarkable antimicrobial activity. These compounds have been meticulously scrutinized for their efficacy in combatting the M. tuberculosis H37Rv strain. Three compounds T7, T8, and T17 showed promising antitubercular activity with MIC of 1.56 µg/mL. The target compounds are also evaluated for their antibacterial activity against S. aureus, S. mutans, E. coli, and S. Typhi, and antifungal activity against A. niger. Most of the compounds showed significant antibacterial and antifungal activity. All the active compounds exhibited very low toxicity and none of the active compounds were toxic to the normal cells. To deepen our understanding of these compounds, an in-silico ADME, and molecular docking analysis against the DprE1 enzyme were conducted, followed by DFT studies to shed some light on their electronic properties, and enhance our grasp of their pharmacological potential. © 2024 Elsevier B.V.
Design, synthesis, in-vitro evaluation and molecular docking studies of novel indole derivatives as inhibitors of SIRT1 and SIRT2
(Academic Press Inc. apjcs@harcourt.com, 2019) Manjula, R.; Gokhale, N.; Unni, S.; Deshmukh, P.; Reddyrajula, R.; Srinivas-Bharath, M.M.; Udayakumar, U.; Padmanabhan, B.
Sirtuins (SIRTs), class III HDAC (Histone deacetylase) family proteins, are associated with cancer, diabetes, and other age-related disorders. SIRT1 and SIRT2 are established therapeutic drug targets by regulating its function either by activators or inhibitors. Compounds containing indole moiety are potential lead molecules inhibiting SIRT1 and SIRT2 activity. In the current study, we have successfully synthesized 22 indole derivatives in association with an additional triazole moiety that provide better anchoring of the ligands in the binding cavity of SIRT1 and SIRT2. In-vitro binding and deacetylation assays were carried out to characterize their inhibitory effects against SIRT1 and SIRT2. We found four derivatives, 6l, 6m, 6n, and 6o to be specific for SIRT1 inhibition; three derivatives, 6a, 6d and 6k, specific for SIRT2 inhibition; and two derivatives, 6s and 6t, which inhibit both SIRT1 and SIRT2. In-silico validation for the selected compounds was carried out to study the nature of binding of the ligands with the neighboring residues in the binding site of SIRT1. These derivatives open up newer avenues to explore specific inhibitors of SIRT1 and SIRT2 with therapeutic implications for human diseases. © 2019 Elsevier Inc.
Discovery of 1,2,3-triazole incorporated indole-piperazines as potent antitubercular agents: Design, synthesis, in vitro biological evaluation, molecular docking and ADME studies
(Elsevier Ltd, 2024) Reddyrajula, R.; Etikyala, U.; Vijjulatha, V.; Udayakumar, U.
In this report, a library consisting of three sets of indole-piperazine derivatives was designed through the molecular hybridization approach. In total, fifty new hybrid compounds (T1-T50) were synthesized and screened for antitubercular activity against Mycobacterium tuberculosis H37Rv strain (ATCC-27294). Five (T36, T43, T44, T48 and T49) among fifty compounds exhibited significant inhibitory potency with the MIC of 1.6 µg/mL, which is twofold more potent than the standard first-line TB drug Pyrazinamide and equipotent with Isoniazid. N-1,2,3-triazolyl indole-piperazine derivatives displayed improved inhibition activity as compared to the simple and N-benzyl indole-piperazine derivatives. In addition, the observed activity profile of indole-piperazines was similar to standard anti-TB drugs (isoniazid and pyrazinamide) against Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa strains, demonstrating the compounds’ selectivity towards the Mycobacterium tuberculosis H37Rv strain. All the active anti-TB compounds are proved to be non-toxic (with IC50 > 300 μg/mL) as verified through the toxicity evaluation against VERO cell lines. Additionally, molecular docking studies against two target enzymes (Inh A and CYP121) were performed to validate the activity profile of indole-piperazine derivatives. Further, in silico-ADME prediction and pharmacokinetic parameters indicated that these compounds have good oral bioavailability. © 2023 Elsevier Ltd
Dopant-free hydrophobic fluorene-based hole transport materials: impact of methoxy-substituted triphenylamine and carbazole peripheral groups on the performance of perovskite solar cells
(Royal Society of Chemistry, 2025) Bhat, V.G.; Keremane, K.S.; Subramanya, K.S.; Archana, S.; Hegde, A.; Asuo, I.M.; Poudel, B.; Udayakumar, U.
Hole-transporting materials (HTMs) are crucial for charge separation in perovskite solar cells (PVSCs). Besides possessing suitable HOMO/LUMO energies, HTMs should ideally be hydrophobic to protect the perovskites from atmospheric moisture to enhance device stability. We designed two fluorene-core D-?-D-type organic HTMs (V1 and V2), consisting of either 4,4?-methoxy triphenylamine (V1) or N-phenyl-3,6-methoxy carbazole (V2) as the peripheral donor moiety. Optoelectronic characterization and density functional theory calculations confirmed the intramolecular charge transfer within these new HTMs. UPS and REELS analyses revealed favorable HOMO-LUMO energy level alignment of V1 and V2 with the work functions of MAPbI3 and gold electrode for effective charge extraction. TRPL and transient absorption studies commendably explained better quenching of perovskite's luminescence by V1 over V2, suggesting a better interfacial contact of V1 with the perovskite layer. Accordingly, the PVSCs with V1 and V2 as HTMs in an architecture ITO/SnO2/MAPbI3/HTM(V1 or V2)/Au demonstrated power conversion efficiency (PCE) of 14.05% and 12.73% respectively. Also, the device with V1 retains 75% of its initial efficiency for more than 480 hours. The contact angle measurements revealed the strong hydrophobicity of both alkylated fluorene molecules (V1 and V2), and impedance spectroscopy measurements further revealed higher Rrec values for these HTMs, indicating improved charge transport and reduced recombination losses. These findings demonstrate the potential of the newly developed hydrophobic fluorene-based HTMs for achieving long-lasting performance in PVSCs. © 2025 The Royal Society of Chemistry.
Effect of temperature on tribological behavior of L–proline–based green deep eutectic solvents for Ti6Al4V interfaces: A study of novel potential lubricant
(Elsevier Ltd, 2025) Kumar Patro, B.D.; Naik, S.; Suvin, P.S.; Udayakumar, U.; Kreivaitis, R.
This study aims to develop a novel, eco-friendly lubricant engineered to meet antiwear requirements, reduce energy consumption, and improve performance reliability. A series of deep eutectic solvents (DESs) was successfully synthesized using a facile, one-step approach by combining eco-friendly L-Proline with diols and two distinct carboxylic acids as hydrogen bond donors. The resulting DES lubricants exhibit favourable physicochemical properties and excellent lubrication performance. Notably, the L-Proline /Oxalic acid DES demonstrates superior lubrication performance, resulting in a substantial decrease in both friction (?46–78 %) and wear volume (?61–91 %) compared to PEG 200 and choline chloride/urea across all tested temperatures. Furthermore, in-depth analysis of the worn surfaces reveals the formation of a tribo-chemical film derived from L-Proline based DESs, consisting of hydrocarbon (CxHy), oxy metal nitride (Ti-N-O) fragments, along with titanium oxide/hydroxide-rich layer. This film plays a vital role in delivering effective lubrication for titanium alloy surfaces. These findings pave the way for designing eco-friendly, high-performance lubricants for sustainable lubrication practices. © 2025 Elsevier Ltd
Efficiency enhancement in dye-sensitized solar cells through neodymium-doped graphene quantum dot-modified TiO? photoanodes
(Elsevier B.V., 2025) Senadeera, G.K.R.; Weerasekara, W.M.S.K.; Jaseetharan, T.; Sandunika, P.U.; Kumari, J.M.K.W.; Dissanayake, M.A.K.L.; Muhiuddin, M.; Rahman, M.R.; Bhat K, U.; Akhtar, M.W.; Udayakumar, U.; Siddique, A.B.; Ekanayake, P.
This study explored the effects of Neodymium-doped graphene quantum dots (NdGQDs) on improving the performance efficiency of TiO2 based dye-sensitized solar cells (DSSCs). By employing in-situ physical assisted mixing, DSSCs with optimized NdGQDs in TiO2 photoanodes showed a power conversion efficiency of 8.76 %, a significant improvement compared to the 6.01 % efficiency of pristine TiO2-based DSSCs under 100 mW cm?2 illumination (AM 1.5). Notably, the short-circuit current density increased by 74 %. HRTEM analysis revealed that the NdGQDs have a size range of approximately 7–9 nm. UV–visible spectroscopy and Mott-Schottky analysis revealed a positive shift in the Fermi level, promoting better electron transfer and increased photocurrent density at the expenses of the open circuit voltage. Electrochemical impedance spectroscopy characterization of DSSCs incorporating NdGQD-modified photoanodes revealed a reduction in electron transfer resistance at the photoanode|dye|electrolyte interface, accompanied by an increase in recombination resistance within the device suppressing the electron recombination rate. © 2024 Elsevier B.V.
Elucidating mechanisms and DFT analysis of monometallic Vanadium incorporated nanoporous TiO2 as advanced material for enzyme-free electrochemical blood glucose biosensors with exceptional performance tailored for point-of-care applications
(Elsevier Inc., 2024) Rao, L.; Rodney, J.D.; Naik, S.; Udayakumar, U.; Udayashankar, N.K.; Kim, B.C.; Badekai Ramachandra, B.R.
Diabetes is a chronic condition that can last a lifetime and has claimed a great number of lives in recent years. This motivated scientists to design a glucose biosensor to monitor and control blood glucose levels in diabetic patients. Herein, hydrothermal derived Vanadium (V), Nickel (Ni), and Cobalt (Co)-doped TiO2 (MxTi1-xO2 (x = 0.01, 0.02, and 0.03)) was synthesized to achieve the best material to answer the pertaining problem. Of all the materials synthesized, V0.03Ti0.97O2@NF demonstrated the highest level of sensitivity, and selectivity, and has higher electrochemical cycling stability in 0.1 M KOH. It exhibits a very high sensitivity of 1129.31 μAmM-1cm-2 and Limits of Detection (LOD) and Limits of Quantification (LOQ) of 1.8 μM (S/N = 3) and 6.2 μM, respectively, with a broad linear range from 20 μM to 2 mM. The DFT approach was employed computationally to analyze the adsorption of glucose on surfaces of pure TiO2 and TiO2 doped with V, Ni, and Co respectively. The research findings highlight that when it comes to its interaction with glucose, pure TiO2 exhibits significantly less reactivity compared to transition metal-doped TiO2. Experimentally it shows that the V0.03Ti0.97O2@NF surface has the most sensitive glucose detection capability and it also exhibited significant selectivity towards glucose in the presence of additional interference. It demonstrated 100% retention after cycling stability and had a shelf life of ≃30 days. The V0.03Ti0.97O2@NF-based sensor exhibits accurate glucose sensing, even for human serum samples. © 2024 Elsevier B.V.
Enhanced Anti-Friction Performance of Industrial Olefin Rich Naphtha-Derived Additives for Ultra-Low Sulphur Diesel
(Pleiades Publishing, 2025) Huligujje, S.; Udayakumar, U.; Hegde, P.K.; Ganesh, M.M.; Ramalingam, K.
Abstract: The enhanced anti-friction performance of novel additives derived from industrial olefin-rich naphtha (IORN) for ultra-low sulfur diesel (ULSD) has been reported in this study. Initially, IORN has been maleated with maleic anhydride in a pressure reactor to obtain alkenyl succinic anhydride (ASA). The ASA has been then esterified using various alcohols containing C2 to C16 alkyl chains to obtain a mixture of diesters. The friction-reducing capability of the diester blend in ULSD has been evaluated at different blending concentrations by HFRR. The diester derived from hexadecanol has demonstrated an improved anti-friction performance at a very low blending concentration of 150 ppm. Interestingly this diester exhibits better friction-reducing quality than other reported olefin-based additives. © Pleiades Publishing, Ltd. 2025.
Exploring Indole-1,3,4-Thiadiazole Schiff Base Derivatives as Anticancer Agents: Design, Synthesis, In Vitro and In Silico Evaluation
(John Wiley and Sons Ltd, 2025) Etikyala, U.; Reddyrajula, R.; Udayakumar, U.; Kokku, P.; Vijjulatha, V.
Cancer remains a major global health challenge, with resistance to existing therapeutic regimens underscoring the development of novel agents with improved efficacy and reduced toxicity. The indole and 1,3,4-thiadiazole scaffolds are distinguished for their broad-spectrum bioactivities, including anticancer properties. In this study, the synthesis and biological evaluation of a new series of indole-1,3,4-thiadiazole Schiff bases (U1-U31) designed to enhance anticancer efficacy is explored. In vitro evaluation demonstrates potent and selective cytotoxicity of several compounds, particularly U19 and U24, against multiple cancer cell lines, with minimal toxicity to normal cells. Molecular docking and density functional theory studies demonstrate that these hybrid compounds effectively occupy the ATP-binding sites of Pi3K and Akt proteins, exhibiting notable binding interactions comparable to the respective standard inhibitors. In addition, molecular dynamics simulation is performed to understand the conformational changes of the protein–ligand complex. Overall, the findings indicate that these novel indole-1,3,4-thiadiazole derivatives have selective inhibitory potency, making them promising leads for further anticancer drug development. © 2025 Wiley-VCH GmbH.
Facile synthesis of indole-pyrimidine hybrids and evaluation of their anticancer and antimicrobial activity
(Elsevier B.V., 2017) Gokhale, N.; Udayakumar, U.; Kumsi, M.
The paper describes the facile synthesis of new N-cyclopropyl-1-methyl-1H-indole-2-carboxamide derivatives bearing substituted 2-amino pyrimidine moiety at position-3 of the indole ring. All the intermediate and title compounds were characterized adeptly by 1H NMR, 13C NMR, ESI–MS and elemental analyses. These compounds were evaluated for their in vitro anticancer activity against HeLa, HepG2 and MCF-7 cells. Three among 22 molecules, showed more than 70% growth inhibition against all three tested cancer cells. The nature of the substituent group on the pyrimidine ring (R2) affected significantly the anti-proliferative activity of the molecules. The anti-microbial evaluation of the title molecules revealed the significance of fluoro/chloro groups (R2) in enhancing their inhibition activity. Eight molecules which contain fluoro/chloro groups showed potent anti-microbial activity. In addition, the active molecules displayed negligible toxicity to benign Vero cells. © 2015 King Saud University
Hydrazineyl-linked imidazole[1,2-a]pyrimidine-thiazole hybrids: design, synthesis, and in vitro biological evaluation studies
(Royal Society of Chemistry, 2025) Dinesha, P.; Naik, S.; Udayakumar, U.; Revanasiddappa, B.C.; Ranjan, V.; Veeranagaiah, N.S.
This research work details the use of a molecular hybridization technique to create a library of four series of hydrazineyl-linked imidazo[1,2-a]pyrimidine-thiazole derivatives. The structure of one of the final products, K2, was validated using single-crystal X-ray diffraction. Twenty-six novel hybrid molecules (K1-K26) were synthesized and tested for activity against the mycobacterium tuberculosis H37Rv strain. Three compounds (K1, K2, and K3) demonstrated significant inhibitory efficacy, with a MIC value of 1.6 ?g mL?1. The target compounds also showed significant antibacterial activity against four bacterial strains, namely S. aureus, E. coli, B. subtilis, and P. aeruginosa. In cytotoxicity studies using VERO cells, the potent anti-TB compounds (K1, K2, and K3) showed non-toxic profiles. Furthermore, in silico ADME assessment results, molecular docking (against InhA and CYP121), and DFT studies revealed the active compounds' significant potential as scaffolds for novel antitubercular medicines. © 2025 The Royal Society of Chemistry.