Analytical Chemistry, Spectroscopy, Organic Chemistry, General Chemistry
17
Scopus Publications
373
Scholar Citations
12
Scholar h-index
12
Scholar i10-index
Scopus Publications
DeepRetro discovers retrosynthetic pathways through iterative large language model reasoning Shreyas Vinaya Sathyanarayana, Sharanabasava D. Hiremath, Shah Rahil Kirankumar, Rishikesh Panda, Rahul Jana, Riya Singh, Rida Irfan, Ashwin Murali, Bharath Ramsundar Scientific Reports, 2026 Synthesizing complex natural products is a grand challenge in organic chemistry. We present DeepRetro, a significant advancement in computational retrosynthesis that discovers viable synthetic routes for molecules previously considered too complex for automated methods. DeepRetro is a novel, open-source framework that tightly integrates large language models (LLMs), traditional retrosynthetic engines, and expert human feedback into an iterative design loop. Unlike prior approaches that rely on either template-based methods or unconstrained LLMs, our hybrid system combines the precision of templates with the generative flexibility of LLMs, governed by rigorous chemical validity checks and recursive refinement. This system dynamically explores and revises synthetic pathways, guided by algorithmic checks and expert input through an interactive interface. While DeepRetro shows strong performance on standard benchmarks, its main strength is its ability to propose novel, viable pathways for highly complex natural products. Through case studies, we demonstrate how this approach facilitates new total synthesis routes and enhances human-machine collaboration. DeepRetro serves as a working model for applying LLMs to scientific discovery, and we release it as an open-source tool to accelerate progress in drug discovery and materials design.
Luminescent Co-Assemblies of Donor-Acceptor Dimeric Cyanostilbenes with (Bio)Anionic Polymeric Templates Supratim Banerjee, Susmit Som, Sharanabasava D. Hiremath, Richeek Sarkar Chemistry an Asian Journal, 2025 Amphiphilic dimeric cyanostilbenes with two donor‐acceptor moieties connected through variable aliphatic linkers displayed aggregation in aqueous media to produce red emissive nano‐assemblies. In the presence of anionic biopolymers such as ctDNA and heparin, they formed electrostatically driven co‐assemblies with enhanced luminescence. Moreover, due to the chiral nature of the bio‐templates DNA and heparin, the co‐assemblies demonstrated induced chirality features. Although the central double bond in cyanostilbenes is known to undergo various photochemical conversions, these dimeric donor‐acceptor cyanostilbenes, in their self‐assembled state, essentially remained photoinactive under UV irradiation. However, in the bio‐templated co‐assemblies, they showed comparatively higher photo‐reactivity, which was especially prominent for the ctDNA based co‐assemblies. We also found that these co‐assemblies can be used as artificial light‐harvesting systems by incorporating acceptor dyes and this led to the generation of amplified emission from the acceptor dyes in the NIR range of the spectrum. Furthermore, the co‐assemblies demonstrated selective fluorescence quenching in the presence of metal ions such as Cu2+ and Fe2+, highlighting their potential for metal‐ion sensing applications.
A Carbon Dots-Cobalt Oxyhydroxide-Based Dual Optical Nanosensor for ppb-Level Detection of Sulfide Ions and H2S in Aqueous Media and Alginate Beads Amanda Ana Pinheiro, Ankit Thakuri, Sharanabasava D. Hiremath, Bhaben Sharmah, Prasenjit Manna, Mainak Banerjee, Amrita Chatterjee ACS Applied Nano Materials, 2024 Sulfide ions cause considerable health risks such as loss of olfactory response, organ toxicity, and potentially malignant disorders. In this report, we present the design and synthesis of a reaction-driven nanosensing assembly based on carbon dots (CDs), cobalt oxyhydroxide nanoflakes (CoOOH NF), and 1,2-bis(4-nitrobenzyl) oxy)benzene ( DNBC ) to detect sulfide ions in aqueous media. The sensing mechanism relies on the formation of a CDs-CoOOH nanoconjugate resulting in the quenching of the inherent fluorescence of CDs by CoOOH NF via the inner filter effect (IFE). In this three-component nanosensor, the protected form of catechol, DNBC acts as a pseudochemodosimeter. Upon the addition of S 2–, it reacts with DNBC and leads to the in situ generation of catechol and the fluorescence is revived due to the catechol-mediated reductive disintegration of the CoOOH framework to release fluorescent CDs, and thus, the sensing assembly can be used for the fast and selective assay of sulfide ions. This CD-CoOOH-DNBC-based nanosensor displayed a nominal response toward cations, anions, small molecules, and several other reducing agents and offered a low limit of detection of 0.77 ppb (24 nM). The nanosensor works effectively for the detection of dissolved H 2 S gas in water providing a linear response. The practical applicability of the sensing assembly was tested by determining the spiked sulfide ions in real water samples with good recovery. Solid-phase detection of S 2– ions was demonstrated using sodium alginate beads to establish the ability of this cost-effective nanosensor for onsite detection.
Metal Ion Responsive Luminescent Bio-Templated Co-Assemblies: Label-Free Detection of Multi-Metal Ions in Aqueous Media Sharanabasava D. Hiremath, Nitish Kumar, Supratim Banerjee Chemistry an Asian Journal, 2024 Recently, anionic bio‐templates have emerged as promising platforms for designing dynamic and stimuli‐responsive chromophoric assemblies capable of light harvesting in aqueous media thereby mimicking natural photosynthesis. Here, we present multi‐metal ion‐responsive luminescent co‐assemblies between cationic pyrene‐imidazolium amphiphile and anionic bio‐templates (ATP, heparin, and DNA) in aqueous media. The anionic bio‐templates enhance Förster resonance energy transfer (FRET) in the co‐assemblies, with pyrene serving as an excellent donor for generating tunable multi‐luminescent materials with embedded acceptor dyes. However, a significant loss in energy transfer towards acceptor dyes was observed in the presence of various metal ions, attributed to excimeric emission quenching facilitated by electron transfer between the pyrene chromophore and metal ions. Interestingly, detailed studies revealed that only ATP‐based co‐assemblies exhibited quenching phenomena in the presence of metal ions, contrasting with heparin and ctDNA co‐assemblies. Additionally, label‐free detection of multi‐metal ions in aqueous environments, such as Fe2+, Fe3+, and Cu2+ ions, was successfully achieved with lower detection limits of 0.01 μM (3 ppb), 0.12 μM (30 ppb), and 0.58 μM (150 ppb) respectively. These co‐assemblies hold significant promise for practical applications in environmental and biomedical sensing, enabling sensitive monitoring of metal ion concentrations.
Cationic Donor-Two-Acceptor Dye-Graphene Quantum Dot Nanoconjugate for the Ratiometric Detection of Bisulfite Ions and Monitoring of SO2 Levels in Heat-Stressed Cells Sharanabasava D. Hiremath, Ankit Thakuri, Manu M. Joseph, Akhil A. Bhosle, Kaustabh Kumar Maiti, Mainak Banerjee, Amrita Chatterjee ACS Applied Nano Materials, 2023 When the body temperature rises above 40.6 °C, heat stress in the cells causes mitochondrial damage. This damage can lead to apoptosis, multiple organ failure, and even death. The dysregulation of SO 2 levels in the mitochondria is linked to this heat stress, and its detection may act as an early indicator of heat stroke. Graphene quantum dots (GQDs), a common class of zero-dimensional carbon-based fluorescent nanomaterials, have shown immense potential as sensory probes, and it is a prospective candidate for monitoring SO 2 levels in living cells. Herein, we report a combination of a donor–two acceptor (D2A) red-emissive di-picolinium salt (PPy-Br) and hydroxy-functionalized graphene quantum dots (GQDs-OH) as the fluorescence resonance energy transfer (FRET)-based ratiometric sensor for bisulfite ions detection in aqueous media. The dye-GQD nanoconjugate displays excellent photostability and good aqueous dispersibility allowing the monitoring of SO 2 levels in living cells during heat stress. The PPy-Br:GQD nanoconjugate is indifferent to a large number of cations, anions, or biologically relevant species and displays a detection limit of 36 nM for the solution phase detection of bisulfite. PPy-Br is biocompatible with human cell lines and endocytoses into the cells to ensure monitoring of SO 2 levels in the mitochondrial milieu. PPy-Br-treated human breast cancer cells displayed a gradual decrease in fluorescence at temperatures above 40 °C, indicating an increase in SO 2 levels in heat-stressed cells. The PPy-Br:GQDs sensing conjugate is efficient in the real-time monitoring of intracellular SO 2 levels and demonstrates enough prospects for further explorations as a diagnostic kit for heat stroke monitoring.
A New Series of D1-A-D2-type ESIPT-TICT-AIE Active Orange-to-red Emissive Unsymmetrical Azines: Their All-throughout Mechanochemical Synthesis and Exploration of Photophysical Properties Akhil A. Bhosle, Mainak Banerjee, Sharanabasava D. Hiremath, Achikanath C. Bhasikuttan, Amrita Chatterjee Chemistry an Asian Journal, 2023 Azines are interesting compounds exhibiting aggregation‐induced‐emission (AIE) and twisted‐intramolecular‐charge‐transfer (TICT) properties that have exciting prospects in chemosensing and bioimaging applications. They commonly have symmetrical structures and there is no report on red‐emissive unsymmetrical azines. Herein, we report a novel class of orange‐to‐red emissive hydroxybenzothiazole(HBT)‐based unsymmetrical azines (BTDPA) with triple photophysical characteristics of ESIPT‐TICT‐AIE. The dyes were synthesized by an all‐throughout mechanochemical route in a sustainable way. They displayed D1‐A‐D2 character and fluoresce strongly both in organic solvents due to ESIPT and in the solid state by AIE via TICT. The incorporation of different electron‐withdrawing groups (EWGs) and electron‐donating groups (EDGs) at either HBT or diphenyl‐methylene moiety resulted in tunable fluorescence properties. The red‐emissive character was achieved by keeping EDG both at HBT (−OMe) and the diphenyl‐methylene moiety (−NMe2) (λem 680 nm). The dyes exhibited good quantum yields, large Stoke shifts (upto 293 nm) and were utilized in nitroaromatics and Cu2+ sensing.
Review of 2D MnO2Nanosheets as FRET-Based Nanodot Fluorescence Quenchers in Chemosensing Applications Sharanabasava D. Hiremath, Mainak Banerjee, Amrita Chatterjee ACS Applied Nano Materials, 2022 In the past decade, a variety of MnO2 nanostructures have been used in chemosensing applications because of their unique redox properties, structural diversity, and broad absorption band, which makes them good energy acceptors. The most common strategy in Förster (or fluorescence) resonance energy transfer (FRET)-based chemosensing assays is to use low-dimensional fluorescent dots like carbon-based dots, metal dots, and even fluorescent dyes to form donor–acceptor pairs with 2D MnO2 nanosheets (NSs). This review is a collection of the current library on fluorescent nanodots and MnO2 NSs-based FRET conjugates as sensing platforms with a focus on highlighting the strategies involved in the detection of various analytes. Commonly, an analyte-triggered redox reaction results in the decomposition of MnO2 NSs, leading to the release of fluorescent nanodots in solution for the turn-on detection of various reducing species. We intend to elaborately discuss the systematic upgradation of detection strategies involving fluorescent dots@2D MnO2 NSs. Recently, a cascade of redox reactions was judiciously employed to target several bioanalytes involving a fluorescent dots@MnO2 NSs FRET conjugate in a selective and sensitive manner. These sensing assays are categorized by the use of different fluorescent nanodots [carbon dots (CDs) and graphene quantum dots (GQDs), polymer dots, metal dots, etc.] with 2D MnO2 NSs as FRET pairs in different sensing applications. Further, the analytes were categorized as reducing species, oxidants, enzymes, microbes, etc. The focus was paid to the sensing efficiency of the analytical tool. As a part of the study, a brief account of the synthesis of nanodots and MnO2 NSs, their properties, and the FRET mechanism is also included. In a few cases, the sensing mechanism follows an inner filter effect without a prerequisite of the distance between the fluorophore and quencher units in the sensing of analytes, which are also covered in this collection. The available literature indicates a bright future for these FRET-based contemporary sensing strategies as environmentally benign, cost-effective, label-free techniques, which are discussed in the end.
Protect : Steerable Retrosynthesis through Neuro-Symbolic State Encoding SV Sathyanarayana, SR Kirankumar, SD Hiremath, B Ramsundar arXiv preprint arXiv:2602.13419 , 2026 2026
DeepRetro discovers retrosynthetic pathways through iterative large language model reasoning SV Sathyanarayana, SD Hiremath, S Rahil Kirankumar, R Panda, R Jana, ... Scientific Reports , 2026 2026 Citations: 1
Protect : Steerable Retrosynthesis through Neuro-Symbolic State Encoding S Vinaya Sathyanarayana, S Rahil Kirankumar, SD Hiremath, ... arXiv e-prints, arXiv: 2602.13419 , 2026 2026
Deepretro: Retrosynthetic pathway discovery using iterative llm reasoning SV Sathyanarayana, SD Hiremath, R Shah, R Panda, R Jana, R Singh, ... arXiv preprint arXiv:2507.07060 , 2025 2025 Citations: 5
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning S Vinaya Sathyanarayana, R Shah, SD Hiremath, R Panda, R Jana, ... arXiv e-prints, arXiv: 2507.07060 , 2025 2025
Luminescent Co‐Assemblies of Donor‐Acceptor Dimeric Cyanostilbenes with (Bio) Anionic Polymeric Templates S Banerjee, S Som, SD Hiremath, R Sarkar Chemistry–An Asian Journal 20 (5), e202401163 , 2025 2025 Citations: 3
A Carbon Dots-Cobalt Oxyhydroxide-Based Dual Optical Nanosensor for ppb-Level Detection of Sulfide Ions and H 2 S in Aqueous Media and Alginate Beads AA Pinheiro, A Thakuri, SD Hiremath, B Sharmah, P Manna, M Banerjee, ... ACS Applied Nano Materials 7 (16), 19184-19193 , 2024 2024 Citations: 2
Metal Ion Responsive Luminescent Bio‐Templated Co‐Assemblies: Label‐Free Detection of Multi‐Metal Ions in Aqueous Media SD Hiremath, N Kumar, S Banerjee Chemistry–An Asian Journal 19 (13), e202400291 , 2024 2024 Citations: 2
A carbon dots-MnO2 nanosheet-based turn-on pseudochemodosimeter as low-cost probe for selective detection of hazardous mercury ion contaminations in water A Thakuri, AA Bhosle, SD Hiremath, M Banerjee, A Chatterjee Journal of Hazardous Materials 469, 133998 , 2024 2024 Citations: 27
Cationic Donor–Two-Acceptor Dye–Graphene Quantum Dot Nanoconjugate for the Ratiometric Detection of Bisulfite Ions and Monitoring of SO 2 Levels in Heat … SD Hiremath, A Thakuri, MM Joseph, AA Bhosle, KK Maiti, M Banerjee, ... ACS Applied Nano Materials 6 (11), 9958-9967 , 2023 2023 Citations: 9
A New Series of D 1 ‐A‐D 2 ‐type ESIPT‐TICT‐AIE Active Orange‐to‐red Emissive Unsymmetrical Azines: Their All‐throughout Mechanochemical Synthesis and … AA Bhosle, M Banerjee, SD Hiremath, AC Bhasikuttan, A Chatterjee Chemistry–An Asian Journal 18 (10), e202300048 , 2023 2023 Citations: 23
Carbon nanomaterial-based sensing assemblies for fluorimetric detection of toxic analytes in aqueous media SD Hiremath, A Chatterjee Proceedings of the fifteenth national symposium on radiation and … , 2023 2023
Review of 2D MnO 2 Nanosheets as FRET-Based Nanodot Fluorescence Quenchers in Chemosensing Applications SD Hiremath, M Banerjee, A Chatterjee ACS Applied Nano Materials 5 (12), 17373-17412 , 2022 2022 Citations: 28
GQDS as a fret-quencher of a red emissive dye: it forms a supramolecular sensing assembly with CB (7) for the detection of spermine and spermidine at PPB level AA Bhosle, SD Hiremath, A Chatterjee, M Banerjee, AC Bhasikuttan Proceedings of the sixteenth DAE-BRNS biennial Trombay symposium on … , 2022 2022
A combination of a graphene quantum dots–cationic red dye donor–acceptor pair and cucurbit [7] uril as a supramolecular sensor for ultrasensitive detection of cancer biomarkers … AA Bhosle, M Banerjee, SD Hiremath, DS Sisodiya, VG Naik, N Barooah, ... Journal of Materials Chemistry B 10 (40), 8258-8273 , 2022 2022 Citations: 26
A coumarin coupled tetraphenylethylene based multi-targeted AIEgen for cyanide ion and nitro explosive detection, and cellular imaging VG Naik, SD Hiremath, A Thakuri, V Hemmadi, M Biswas, M Banerjee, ... Analyst 147 (13), 2997-3006 , 2022 2022 Citations: 16
A redox-coupled carbon dots-MnO2 nanosheets based sensory platform for label-free and sensitive detection of E. coli SD Hiremath, AA Bhosle, A Nayse, S Biswas, M Biswas, AC Bhasikuttan, ... Sensors and Actuators B: Chemical 339, 129918 , 2021 2021 Citations: 35
Solvent-free mechanochemical synthesis of a novel benzothiazole-azine based ESIPT-coupled orange AIEgen for the selective recognition of Cu2+ ions in solution and solid phase AA Bhosle, SD Hiremath, AC Bhasikuttan, M Banerjee, A Chatterjee Journal of Photochemistry and Photobiology A: Chemistry 413, 113265 , 2021 2021 Citations: 51
Phthalimide conjugation turns the AIE-active tetraphenylethylene unit non-emissive: its use in turn-on sensing of hydrazine in solution and the solid-and vapour-phase SD Hiremath, RU Gawas, D Das, VG Naik, AA Bhosle, VP Murali, KK Maiti, ... RSC advances 11 (35), 21269-21278 , 2021 2021 Citations: 24
Reduced graphene oxide–thioguanine composites for the selective detection of inorganic and organic mercury in aqueous media SD Hiremath, KK Maiti, NN Ghosh, M Banerjee, A Chatterjee ACS Applied Nano Materials 3 (3), 3071-3079 , 2020 2020 Citations: 19
MOST CITED SCHOLAR PUBLICATIONS
Solvent-free mechanochemical synthesis of a novel benzothiazole-azine based ESIPT-coupled orange AIEgen for the selective recognition of Cu2+ ions in solution and solid phase AA Bhosle, SD Hiremath, AC Bhasikuttan, M Banerjee, A Chatterjee Journal of Photochemistry and Photobiology A: Chemistry 413, 113265 , 2021 2021 Citations: 51
A water-soluble AIE-gen for organic-solvent-free detection and wash-free imaging of Al 3+ ions and subsequent sensing of F− ions and DNA tracking SD Hiremath, RU Gawas, SC Mascarenhas, A Ganguly, M Banerjee, ... New Journal of Chemistry 43 (13), 5219-5227 , 2019 2019 Citations: 39
A redox-coupled carbon dots-MnO2 nanosheets based sensory platform for label-free and sensitive detection of E. coli SD Hiremath, AA Bhosle, A Nayse, S Biswas, M Biswas, AC Bhasikuttan, ... Sensors and Actuators B: Chemical 339, 129918 , 2021 2021 Citations: 35
Sulfonate-functionalized tetraphenylethylenes for selective detection and wash-free imaging of Gram-positive bacteria (Staphylococcus aureus) VG Naik, SD Hiremath, A Das, D Banwari, RU Gawas, M Biswas, ... Materials Chemistry Frontiers 2 (11), 2091-2097 , 2018 2018 Citations: 33
Carbon dots-MnO2 based turn-on fluorescent probe for rapid and sensitive detection of hydrazine in water SD Hiremath, B Priyadarshi, M Banerjee, A Chatterjee Journal of Photochemistry and Photobiology A: Chemistry 389, 112258 , 2020 2020 Citations: 30
Review of 2D MnO 2 Nanosheets as FRET-Based Nanodot Fluorescence Quenchers in Chemosensing Applications SD Hiremath, M Banerjee, A Chatterjee ACS Applied Nano Materials 5 (12), 17373-17412 , 2022 2022 Citations: 28
A carbon dots-MnO2 nanosheet-based turn-on pseudochemodosimeter as low-cost probe for selective detection of hazardous mercury ion contaminations in water A Thakuri, AA Bhosle, SD Hiremath, M Banerjee, A Chatterjee Journal of Hazardous Materials 469, 133998 , 2024 2024 Citations: 27
A combination of a graphene quantum dots–cationic red dye donor–acceptor pair and cucurbit [7] uril as a supramolecular sensor for ultrasensitive detection of cancer biomarkers … AA Bhosle, M Banerjee, SD Hiremath, DS Sisodiya, VG Naik, N Barooah, ... Journal of Materials Chemistry B 10 (40), 8258-8273 , 2022 2022 Citations: 26
Phthalimide conjugation turns the AIE-active tetraphenylethylene unit non-emissive: its use in turn-on sensing of hydrazine in solution and the solid-and vapour-phase SD Hiremath, RU Gawas, D Das, VG Naik, AA Bhosle, VP Murali, KK Maiti, ... RSC advances 11 (35), 21269-21278 , 2021 2021 Citations: 24
A New Series of D 1 ‐A‐D 2 ‐type ESIPT‐TICT‐AIE Active Orange‐to‐red Emissive Unsymmetrical Azines: Their All‐throughout Mechanochemical Synthesis and … AA Bhosle, M Banerjee, SD Hiremath, AC Bhasikuttan, A Chatterjee Chemistry–An Asian Journal 18 (10), e202300048 , 2023 2023 Citations: 23
Reduced graphene oxide–thioguanine composites for the selective detection of inorganic and organic mercury in aqueous media SD Hiremath, KK Maiti, NN Ghosh, M Banerjee, A Chatterjee ACS Applied Nano Materials 3 (3), 3071-3079 , 2020 2020 Citations: 19
A coumarin coupled tetraphenylethylene based multi-targeted AIEgen for cyanide ion and nitro explosive detection, and cellular imaging VG Naik, SD Hiremath, A Thakuri, V Hemmadi, M Biswas, M Banerjee, ... Analyst 147 (13), 2997-3006 , 2022 2022 Citations: 16
Cationic Donor–Two-Acceptor Dye–Graphene Quantum Dot Nanoconjugate for the Ratiometric Detection of Bisulfite Ions and Monitoring of SO 2 Levels in Heat … SD Hiremath, A Thakuri, MM Joseph, AA Bhosle, KK Maiti, M Banerjee, ... ACS Applied Nano Materials 6 (11), 9958-9967 , 2023 2023 Citations: 9
Deepretro: Retrosynthetic pathway discovery using iterative llm reasoning SV Sathyanarayana, SD Hiremath, R Shah, R Panda, R Jana, R Singh, ... arXiv preprint arXiv:2507.07060 , 2025 2025 Citations: 5
Luminescent Co‐Assemblies of Donor‐Acceptor Dimeric Cyanostilbenes with (Bio) Anionic Polymeric Templates S Banerjee, S Som, SD Hiremath, R Sarkar Chemistry–An Asian Journal 20 (5), e202401163 , 2025 2025 Citations: 3
A Carbon Dots-Cobalt Oxyhydroxide-Based Dual Optical Nanosensor for ppb-Level Detection of Sulfide Ions and H 2 S in Aqueous Media and Alginate Beads AA Pinheiro, A Thakuri, SD Hiremath, B Sharmah, P Manna, M Banerjee, ... ACS Applied Nano Materials 7 (16), 19184-19193 , 2024 2024 Citations: 2
Metal Ion Responsive Luminescent Bio‐Templated Co‐Assemblies: Label‐Free Detection of Multi‐Metal Ions in Aqueous Media SD Hiremath, N Kumar, S Banerjee Chemistry–An Asian Journal 19 (13), e202400291 , 2024 2024 Citations: 2
DeepRetro discovers retrosynthetic pathways through iterative large language model reasoning SV Sathyanarayana, SD Hiremath, S Rahil Kirankumar, R Panda, R Jana, ... Scientific Reports , 2026 2026 Citations: 1
Protect : Steerable Retrosynthesis through Neuro-Symbolic State Encoding SV Sathyanarayana, SR Kirankumar, SD Hiremath, B Ramsundar arXiv preprint arXiv:2602.13419 , 2026 2026
Protect : Steerable Retrosynthesis through Neuro-Symbolic State Encoding S Vinaya Sathyanarayana, S Rahil Kirankumar, SD Hiremath, ... arXiv e-prints, arXiv: 2602.13419 , 2026 2026
