Reactive Glass–Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nano-Islands Sinorul Haque, Shweta R. Keshri, Ganesh Gadudhula, Kaustuv Chatterjee, Shubhangi Majumdar, et al. Advanced Functional Materials, 2026 Stabilizing gold nanoparticles with tunable surface composition via reactive metal–support interactions under ambient conditions remains a formidable challenge. Here, reactive glass–metal interaction (RGMI) is demonstrated as an effective strategy for engineering gold nano‐islands (GNIs) with enhanced stability and tailored surface chemistry. By manipulating sodium aluminophosphosilicate (NAPS) glass composition, it is shown that glass chemistry directly modulates interfacial phenomena, enabling gold nanostructure stability at moderate temperatures (550 °C) in ambient conditions. Comprehensive characterization reveals that adsorption and intercalation of Na and P at GNI surfaces induce lattice distortions in the Au(111) planes and create new electronic states near the Fermi level. This approach bypasses requirements for chemical precursors, reducing agents, extreme temperatures, and extended reaction times, offering an environmentally sustainable fabrication pathway. The resulting GNI–glass interface significantly influences hot carrier dynamics, extending electron lifetimes essential for enhanced catalytic performance. RGMI provides a versatile strategy for engineering stable, multi‐element nanostructures with broad applications in heterogeneous catalysis, sensing, and optoelectronics.
Unraveling the mechanism of graphene oxide-mediated disruption of protein dimers Jyoti Vishwakarma, Dineshbabu Takkella, Sudhanshu Sharma, Abhinav Srivastava, Jacek Czub, et al. Nanoscale, 2026 Graphene oxide induces β-lactoglobulin dimer dissociation by preferentially adsorbing monomers, as revealed by combined spectroscopy, microscopy, and molecular dynamics simulations, elucidating nanomaterial–protein interface mechanisms.
Structural insights into fungal and human topoisomerase II with implications for in silico antifungal drug design Subrahmanyam Sappati, Kavya Kondaka, Iwona Gabriel, Maciej Baginski Scientific Reports, 2025 Topoisomerases are essential enzymes regulating DNA supercoiling and disentanglement, critical for genomic integrity. While topoisomerase inhibitors are well-established in anticancer and antibacterial chemotherapy, their potential as antifungal agents remains underexplored or even not proofed. This study investigates structural distinctions between Saccharomyces cerevisiae topoisomerase II (ScTopoII) and human topoisomerase IIα (hTopoIIα), aiming to identify if ScTopoII can be a selective target for antifungal drug development. A comprehensive sequence analysis, extending to various fungal strains and evolutionary ancient organisms, reveals dissimilarities in the transducer and transducer linker domains of these proteins, as well as in the lysine-rich K-loop region. Molecular dynamics simulations emphasize structural differences in the K-loop, α-helix (or helix-like region), and helix supporting loop region, as well as show unique patterns in hydrophilic and hydrophobic intramolecular interactions in ScTopoII. Moreover, phylogenetic comparisons support the importance of specific regions studied. The study includes topos from different organisms, highlighting discrepancies in helix stability near the K-loop and the role of helix supporting loop region. This broad analysis provides insights into the structural basis of human and fungal enzymes presenting potential pharmacophore “hot spots” in ScTopoII which may give hope for developing selective antifungal agents.
Influence of Alcohols on the Bending Rigidity and the Thickness of Phospholipid Membranes: The Role of Chain Length Mismatch Buti Suryabrahmam, Pawel Chodnicki, Subrahmanyam Sappati, Michal Jurkowski, Ayush Agrawal, et al. Journal of Physical Chemistry B, 2025 Alcohols influence the shape of the cells. To elucidate this phenomenon and understand the influence of alcohols on the mechanical properties of cell membranes such as bending rigidity, it is essential to investigate their effects on lipid bilayers. In this study, we explored the impact of short- and medium-chain alcohols on the bending rigidity and thickness of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayers in the fluid phase. We employed various techniques, including vesicle fluctuation analysis, small-angle X-ray scattering, and differential scanning calorimetry. Experimental observations were further validated and interpreted using atomistic molecular dynamics simulations. Our results demonstrate that alcohols ranging from ethanol to octanol reduce the main phase transition temperature (Tm), bending rigidity (κ), and thickness of the bilayer (DHH). Decanol and dodecanol, on the other hand, increase Tm without significantly affecting κ and the bilayer thickness. Our study conclusively shows that alcohols shorter than decanol induce a negative chain length mismatch condition, leading to disorder and enhanced interdigitation in DMPC membranes, resulting in membrane thinning and softening. In contrast, decanol, whose chain length matches that of the lipid, enhances lipid chain order and reduces their interdigitation, resulting in no alteration in the bending rigidity and membrane thickness.
Reactive Glass–Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nano‐Islands S Haque, SR Keshri, G Gadudhula, K Chatterjee, S Majumdar, K Biswas, ... Advanced Functional Materials 36 (30), e27669 , 2026 2026
Unraveling the Mechanism of Graphene Oxide-Mediated Disruption of Protein Dimers JK Jyothi Vishwakarma, Jacek Czub, Abhinav Srivatsava, Sudhanshu Sharma ... Nanoscale , 2026 2026
Potassium-Doped Amino Acid-Rich Carbon Dots for Real-Time Detection of Methotrexate: A Novel PL Enhancement-Based Point-of-Care Sensor SV Anisha Mandal, Maciej Baginski, Subrahmanyam Sappati Discover Materials , 2026 2026 Citations: 1
Bisacridine derivatives as effective eukaryotic topoisomerase II inhibitors MBIG Kavya Kondaka, Subrahmanyam Sappati, Kamila Rząd, Ewa Paluszkiewicz ... Eur. J. Med. Chem , 2026 2026 Citations: 1
Reactive Glass Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nanoislands Advanced Functional Materials (10.1002/adfm.202527669) , 2025 2025
Ultrafast Ampipolar Switching in Electrochromic Copolymer Thin Films of Zinc(II) Tetrakis(4-aminophenyl)porphyrin -3,4-ethylenedioxythiophene CK Sachin Kochrekar,* Subrahmanyam Sappati, Plawan Kumar Jha, Ermei Mäkiläe ... Journal of Materials Chemistry C , 2025 2025 Citations: 4
Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor R Samant, D Saraf, RP Adhikari, O Shilkar, S Raikar, A Silveira, M Sawant, ... Journal of Magnetism and Magnetic Materials, 173499 , 2025 2025
Elucidation of Synergistic Interaction Between Bilirubin and Casein Protein: An Integrated Spectroscopy and Computational Approach S Sharma, J Vishwakarma, J Czub, S Sappati, DK Gavvala ACS biomacromolecules , 2025 2025
Influence of Alcohols on the Bending Rigidity and the Thickness of Phospholipid Membranes: The Role of Chain Length Mismatch B Suryabrahmam, P Chodnicki, S Sappati, M Jurkowski, A Agrawal, ... The Journal of Physical Chemistry B 129 (16), 3988-3997 , 2025 2025 Citations: 3
Structural insights into fungal and human topoisomerase II with implications for in silico antifungal drug design MB Subrahmanyam Sappati, Kavya Kondaka, Iwona Gabriel Scientific Reports 15, 9467 , 2025 2025 Citations: 1
In Silico Functional Annotation and Structural Characterization of Hypothetical Proteins in Bacillus paralicheniformis and Bacillus subtilis Isolated from Honey A Bin Hafeez, S Sappati, R Krzemieniecki, R Worobo, P Szweda ACS omega 10 (9), 8993-9006 , 2025 2025 Citations: 2
Pendant Proton‐Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe‐Porphyrin Based Metal–Organic Framework A Ghatak, GS Shanker, S Sappati, I Liberman, R Shimoni, I Hod Angewandte Chemie 136 (37), e202407667 , 2024 2024 Citations: 23
Smartphone-Assisted and Optical Quantification of Copper and Glucose Using Palm Wine-Tailored Carbon Dots and Their Multiple Logic Gate Application A Mandal, S Sappati, A Karmakar, S Pradhan, I Gabriel, S Varanasi ACS Biomaterials Science & Engineering 10 (8), 5362-5380 , 2024 2024 Citations: 4
Why are left-handed G-quadruplexes scarce? M Jurkowski, M Kogut, S Sappati, J Czub The Journal of Physical Chemistry Letters 15 (11), 3142-3148 , 2024 2024 Citations: 3
Low-barrier hydrogen bond determines target-binding affinity and specificity of the antitubercular drug bedaquiline J Słabońska, S Sappati, A Marciniak, J Czub ACS Medicinal Chemistry Letters 15 (2), 265-269 , 2024 2024 Citations: 3
Is protonation of radical anions of 5-bromo-and 5-iodo-4-thio-2’-deoxyuridine in an aqueous solution a primary reason for their different X-ray radiation-induced reactivity? A Szczyrba, S Sappati, M Datta, D Wyrzykowski, S Romanowska, J Czub, ... Doctoral School of Natural Sciences , 2024 2024
Unraveling energy transfer and fluorescence quenching dynamics in biomolecular complexes: a comprehensive study of imiquimod–rifampicin interaction S Sharma, D Takkella, A Srivastava, J Czub, S Sappati, K Gavvala Physical Chemistry Chemical Physics 26 (41), 26291-26303 , 2024 2024 Citations: 6
Initial geometries and MD trajectories of right- and left-handed G-quadruplexes J Jurkowski, M., Kogut, M., Sappati, S., & Czub Chemical sciences (Natural sciences) , 2023 2023
Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular … D Takkella, S Sharma, R Krzemieniecki, A Pabbathi, S Sappati, K Gavvala ChemistrySelect 8 (32), e202302687 , 2023 2023 Citations: 4
Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants W Ezzemani, A Kettani, S Sappati, K Kondaka, H El Ossmani, ... Journal of Biomolecular Structure and Dynamics 41 (11), 4917-4938 , 2023 2023 Citations: 8
MOST CITED SCHOLAR PUBLICATIONS
Synthesis of Thermally Stable Energetic 1, 2, 3‐Triazole Derivatives AS Kumar, VD Ghule, S Subrahmanyam, AK Sahoo Chemistry–A European Journal 19 (2), 509-518 , 2013 2013 Citations: 80
Understanding the electronic structure and optical properties of vacancy ordered double perovskite A2BX6 for optoelectronic applications M Faizan, X Wang, S Abdelmohsen, KC Bhamu, S Sappati, A Laref, ... ACS Energy & Fuels , 2022 2022 Citations: 63
Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine PG Subrahmanyam Sappati, Ali Hassanali, Ralph Gebauer THE JOURNAL OF CHEMICAL PHYSICS 145 (20), 205102 , 2016 2016 Citations: 44
Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (XNb, Ta) compounds H Karwasara, KC Bhamu, SG Kang, AK Kushwaha, DP Rai, S Sappati, ... Journal of Alloys and Compounds 893, 162332 , 2022 2022 Citations: 35
Ligand-induced ground-and excited-state chirality in silicon nanoparticles: surface interactions matter M Sujith, EK Vishnu, S Sappati, MS Oliyantakath Hassan, V Vijayan, ... Journal of the American Chemical Society 144 (11), 5074-5086 , 2022 2022 Citations: 34
Surface site modulations by conjugated organic molecules to enhance visible light activity of ZnO nanostructures in photocatalytic water splitting L George, S Sappati, P Ghosh, RN Devi The Journal of Physical Chemistry C 119 (6), 3060-3067 , 2015 2015 Citations: 32
Emergence of aggregation induced emission (AIE), room-temperature phosphorescence (RTP), and multistimuli response from a single organic luminogen by directed structural … A Chatterjee, J Chatterjee, S Sappati, T Sheikh, RM Umesh, MD Ambhore, ... The Journal of Physical Chemistry B 125 (46), 12832-12846 , 2021 2021 Citations: 26
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space A Chatterjee, J Chatterjee, S Sappati, R Tanwar, MD Ambhore, H Arfin, ... Chemical Science 14 (47), 13832-13841 , 2023 2023 Citations: 25
Pendant Proton‐Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe‐Porphyrin Based Metal–Organic Framework A Ghatak, GS Shanker, S Sappati, I Liberman, R Shimoni, I Hod Angewandte Chemie 136 (37), e202407667 , 2024 2024 Citations: 23
How acidic amino acid residues facilitate DNA target site selection KA Hossain, M Kogut, J Słabońska, S Sappati, M Wieczór, J Czub Proceedings of the National Academy of Sciences 120 (3), e2212501120 , 2023 2023 Citations: 22
Coordination polymers of Fe (III) and Al (III) ions with TCA ligand: Distinctive fluorescence, CO 2 uptake, redox-activity and oxygen evolution reaction B Dhara, S Sappati, SK Singh, S Kurungot, P Ghosh, N Ballav Dalton Transactions 45 (16), 6901-6908 , 2016 2016 Citations: 20
Structural characteristics requisite for the ligand-based selective detection of i-motif DNA S Satpathi, S Sappati, K Das, P Hazra Organic & Biomolecular Chemistry 17 (21), 5392-5399 , 2019 2019 Citations: 16
Spectroscopy and Dynamics of Cryptolepine in the Nanocavity of Cucurbit [7] uril and DNA RK Koninti, S Sappati, S Satpathi, K Gavvala, P Hazra ChemPhysChem 17 (4), 506-515 , 2016 2016 Citations: 16
Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies MBJRO Anna Hering, Justyna Stefanowicz-Hajduk, Szymon Dziomba, Rafal Halasa ... Antioxidants 12 (5), 1016 , 2023 2023 Citations: 15
Anilate tethered neutral tetrahedral Pd (II) cages exhibiting selective encapsulation of xylenes and mesitylene A Yadav, M Sarkar, S Subrahmanyam, A Chaudhary, E Hey‐Hawkins, ... Chemistry–A European Journal 26 (19), 4209-4213 , 2020 2020 Citations: 15
An insight into the mixed quantum mechanical-molecular dynamic simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding … TSSS Saurabh Das International Journal of Biological Macromolecules. , 2023 2023 Citations: 14
Inhibition ability of natural compounds on receptor-binding domain of SARS-CoV2: an in silico approach M Nedyalkova, M Vasighi, S Sappati, A Kumar, S Madurga, V Simeonov Pharmaceuticals 14 (12), 1328 , 2021 2021 Citations: 14
Proton-coupled electron transfer in the aqueous nanochannels of lyotropic liquid crystals: Interplay of H-bonding and polarity effects K Das, S Sappati, GS Bisht, P Hazra The Journal of Physical Chemistry Letters 12 (10), 2651-2659 , 2021 2021 Citations: 9
Sensitizing with short conjugated molecules: Multimodal anchoring on ZnO nanoparticles for enhanced electron transfer characteristics, stability and H2 evolution L George, S Sappati, P Ghosh, RN Devi Catalysis Today 309, 89-97 , 2018 2018 Citations: 9
Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants W Ezzemani, A Kettani, S Sappati, K Kondaka, H El Ossmani, ... Journal of Biomolecular Structure and Dynamics 41 (11), 4917-4938 , 2023 2023 Citations: 8
