Jyoti Vishwakarma, Mayur B. Suryawanshi, Dineshbabu Takkella, Siddhant A. Kale and Seema Dhiman, Subrahmanyam Sappati, Krishna Gavvala and Satheesh Ellipilli, “Photophysical tuning of fluorinated benzimidazole fluorophores: Donor-acceptor systems and BSA interactions”, Bioorganic Chemistry, 2026, 181, 110340, DOI: 10.1016/j.bioorg.2026.110340. [IF - 5.1]

Madushmita Hatimuria, Jyoti Vishwakarma, V Ananya, Anjali Anil, C. Nikesh Chandran, Subrahmanyam, Sappati, Krishna Gavvala, Ashok Pabbathi “Modulation of cellulase stability and activity by betaine-and choline-polyol based deep eutectic solvents”, Int. J. Bio. Mac, 2026, 377, 153553, DOI: 10.1016/j.ijbiomac.2026.153553. [IF - 8.7]

Jyoti Vishwakarma, Sudhanshu Sharma, Dinesh Babu, Abhinav. Srivastava, Jacek. Czub, Subrahmanyam Sappati*, Jaya Ramulu*, Krishna Gavvala*, “Mechanistic Insights into the Disruption of ?-Lactoglobulin Protein Dimer Induced by Graphene Oxide”, Nanoscale, 2026, 18, 7067-7079, DOI: 10.1039/d5nr02337h

Anisha Mandal, Subrahmanyam Sappati, Maciej Baginski, Rahul Varma, Swambabu Varanasi, “Potassium-Doped Amino Acid-Rich Carbon Dots for Real-Time Detection of Methotrexate: A Novel PL Enhancement-Based Point-of-Care Sensor”, Discovery Materials, 6, 822026 DOI: 10.1007/s43939-026-00567-w

Kavya Kondaka, Subrahmanyam Sappati, Kamila Razad, Maciej Baginski, Iwona Gabriel*, “Bisacridine derivatives as effective eukaryotic topoisomerase II inhibitors”, European J. of Med. Chem., 301, 118174, 2026 [IF- 5.9]. DOI: 10.1016/j.ejmech.2025.118174

Sinorul Haque, Shweta R. Keshri, G. Ganesh, Kaustuv Chatterjee, Shubhangi Majumdar, Sudheer Ganisetti, Indrajeet Mandal, Dudekula Althaf Basha, Prabir Pal, Pramit K Chowdhury, Niharika Joshi, Subrahmanyam Sappati, Nitya Nand Gosvami, Eswaraiah Varrla*, N. M. Anoop Krishnan*, Amarnath R. Allu*, “Reactive Glass Metal Interaction under Ambient Conditions Enables Surface Modification of Gold Nanoislands”. Adv. Func. Matterials, 36, 30, e27669, 2026 [IF -19]. DOI: 10.1002/adfm.202527669

Sachin Kochrekar, Subrahmanyam Sappati, Plawan Kumar Jha, Ermei M¨akil¨a, Pia Damlin, Mikko Salom¨aki, and Carita Kvarnstr¨omb*, “One-Pot Electrocopolymerization of zinc(II) tetrakis (4-aminophenyl) porphyrin and 3,4-ethylenedioxythiophene (EDOT): A Synergistic Approach to Achieve Enhanced Electrochromic Properties, J. Mat. Chem. C (2025) 13, 23577-23588 [IF- 5.1]. DOI: 10.1039/D5TC03045E

Ramnath Samant, Deepashri Saraf, Rajendra P Adhikari, Omkar Shilkar, Sakshit Raikar, Allan Silveira, Manthan Sawant, Subrahmanyam Sappati, Niharika Joshi, Ashish M Desai, Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor, Journal of Magnetism and Magnetic Materials, 632, 173499, 2025, [IF - 2.72].

Sudhanshu Sharma, Jyoti Vishwakarma, Jacek Czub, Subrahmanyam Sappati*, Krishna Gavvala*, ACS Biomacromolecules, “Elucidation of Synergistic Interaction Between Bilirubin and Casein Protein: An Integrated Spectroscopy and Computational Approach”, 2025, 26, 8, 5298–5309, [IF- 5.5]. DOI: 10.1021/acs.biomac.5c00795

Buti Suryabrahmam, Pawel Ch, Subrahmanyam Sappati, Michal Jurkowski, Ayush Agrawal, Jacek Czub*, and V. A. Raghunathan*, “Influence of Alcohols on the Bending Rigidity and the Thickness of Phospholipid Membranes: The Role of Hydrophobic Mismatch”, J. Phys. Chem B, (2025). DOI: 10.1021/acs.jpcb.4c04282

Subrahmanyam Sappati, Kavya Kondaka, Iwona Gabriel* and Maciej Baginski*, “Structural insights into fungal and human topoisomerase II with implications for in silico antifungal drug design”, Scientific Reports, (2025), 15, 9467. DOI: 10.1038/s41598-025-93122-1

Ahmer Bin Hafeez* and Subrahmanyam Sappati*, Radoslaw Krzemieniecki, Randy Worobo, and Piotr Szweda, “In Silico Functional Annotation and Structural Characterization of Hypothetical Proteins in Bacillus paralicheniformis and Bacillus subtilis Isolated from Honey”, ACS Omega, (2025), 10, 9, 8993-9006. DOI: 10.1021/acsomega.4c07105

Anisha Mandal, Subrahmanyam Sappati*, Ankita Karmakar, Supratim Pradhan, Iwona Gabriel, and Swambabu Varanasi*, “Smartphone-Assisted and Optical Quantification of Copper and Glucose Using Palm Wine-Tailored Carbon Dots and Their Multiple Logic Gate Applica- tion”, ACS Biomater. Sci. Eng. (2024), 10, 8, 5362-5380 DOI: 10.1021/acsbiomaterials.4c00640.

Sudhanshu Sharma, Dineshbabu Takkella, Abhinav Srivastav, Jacek Czub, Subrahmanyam Sappati* and Krishna Gavvala*, “Unraveling energy transfer and fluorescence quenching dynamics in biomolecular complexes: a comprehensive study of imiquimod–rifampicin interaction”, Phys. Chem. Chem. Phys., (2024), Advance Article. DOI 10.1039/D4CP02732A.

Arnab Ghatak, G Shiva Shanker, Subrahmanyam Sappati, Itamar Liberman, Ran Shimoni, Idan Hod*, “Pendant Proton-Relays Systematically Tune the Rate and Selectivity of Electrocatalytic Ammonia Generation in a Fe-Porphyrin Based Metal–Organic Framework”, Angew. Chem., Volume 63, Issue 37, September 9, 2024, e202407667, (2024), DOI: 10.1002/anie.202407667

Michal Jurkowski, Mateusz Kogut, Subrahmanyam Sappati, Jacek Czub*, “Why Are Left- Handed G Quadruples Scarce?”, J. Phys. Chem. Lett, (2024), 15, 11, 3142–3148. DOI:10.1021/acs.jpclett.3c03589

Subrahmanyam Sappati**, Joanna Slabo´nska**, Antoni Marciniak and Jacek Czub*, “Low- barrier hydrogen bond determines target-binding affinity and specificity of the antitubercular drug bedaquiline”, (2024), (**equal contribution), ACS Medicinal Letters DOI: 10.1021/acsmedchemlett.3c00509

Abhijit Chatterjee, Joy Chatterjee, Subrahmanyam Sappati, Riteeka Tanwar; Madan D. Ambhore; Habibul Arfin; Rintu M. Umesh; Mayurika Lahiri; Pankaj Mandal and Partha Hazra, “Engineering TADF, Mechano chromism, and Second Harmonic Up-conversion Properties in Regioisomeric Substitution Space”, Chemical Science, (2023), 14, 13832 [IF 9.969] DOI:10.1039/D3SC04280D.

Dineshbabu Takkella , Sudhanshu Sharma, Radoslaw Krzemieniecki, Ashok Pabbathi, Subrahmanyam Sappati* and Krishna Gavvala*, “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 Modelling”, Chemistry Select, (2023), 8, e202302687.[IF 2.307] (*corresponding author)

Tanmoy Saha and Subrahmanyam Sappati, and Saurabh Das*, “An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations”, Int. J. of Biol. Macromolecules, 245, 125305, 0141-8130, (2023). [IF 8.025].

Anna Hering*, Justyna Stefanowicz-Hajduk, Szymon Dziomba, Rafal Halasa, Radoslaw Krzemieniecki, Subrahmanyam Sappati, Maciej Baginski and Jadwiga Renata Ochocka, “Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies”, Antioxidants, (2023), 12(5), 1016. [IF: 3.876].

Omkar A. Shilkar, Rajendra Adhikari, Subrahmanyam Sappati, Shreya Godi, and Ashish M. Desai*, “A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications”, J. Mol. Model 29, 200 (2023). [IF 2.172] This collection is dedicated to the 9th conference on Modeling & Design of Molecular Materials (MDMM2022-Gda´nsk).

Kazi A Hossain, Mateusz Kogut, Joanna Slabonska, Subrahmanyam Sappati, Milosz Wiecz´or and Jacek Czub*, “Negative selectors: the role of acidic amino acid residues in sequence-specific DNA-protein interactions”, Proc. Nat. Acad. Sci (2023), 20 (3) e2212501120. [IF: 12.779]

Muhammad Faizan*, Xinjiang Wang, Shaimaa A. M. Abdelmohsen, K. C. Bhamu, Subrahmanyam Sappati, Amel Laref, Nisar Muhammad, Muhammad Mushtaq, Ashraf M. M. Abdelbacki, and Rabah Khenata, “Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications”, ACS Energy Fuels 2022, 36, 13, 7065-7074. [IF: 3.605]

Wahiba Ezzemani, Anass Kettani, Subrahmanyam Sappati, Kavya Kondaka, Hicham El Ossmani, Kyoko Tsukiyama-Kohara, Haya Altawalah, Rachid Saile, Michinori Kohara, Soumaya Benjelloun, Sayeh Ezzikouri*, “Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants”, Journal of Biomolecular Structure and Dynamics (TBSD), J. Bio. Str. Dyn., 4917-4938, 2022 [IF-3.392].

Meleppatt Sujith, E. Krishnan Vishnu, Subrahmanyam Sappati, Oliyantakath Hassan, Muhammed Shafeek; Vijayan, Vinesh; and K. George Thomas*, “Ligand-Induced Ground- and Excited-State Chirality in Silicon Nanoparticles: Surface Interactions Matter”, J. Am. Chem. Soc., 2022, 144, 11, 5074–5086. [IF: 16.38]

Hansraj, K.C. Bhamu, Sung Gu Kang, A.K. Kushwaha, D.P. Rai, Subrahmanyam Sappati, J. Sahariya, Amit Soni*, “Ab-initio investigations for Structural, Mechanical, Optoelectronic, and Thermoelectric properties of Ba2SbXO6 (X=Nb, Ta) compounds”, J. Alloys and Compounds, 2021 [IF: 4.175].

Miroslava Nedyalkova*, Mahdi Vasighi, Subrahmanyam Sappati Anmol Kumar, Sergio Madurga, Vasil Simeonov, “Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach”, Pharmaceuticals, 2021, 14(12), 1328. [IF: 5.68]

Abhijit Chatterjee, Joy Chatterjee, Subrahmanyam Sappati, Tariq Sheikh, Rintu M. Umesh, Madan D. Ambhore, Mayurika Lahiri, and Partha Hazra*, “Emergence of Aggregation Induced Emission (AIE), Room-Temperature Phosphorescence (RTP), and Multistimuli Response from a Single Organic Luminogen by Directed Structural Modification”, J. Phys. Chem. B, 2021, 125, 46, 12832-1284. [IF: 2.991].

Konaya Das, Subrahmanyam Sappati, Girish Singh Bishta, and Partha Hazra *, “Proton- coupled Electron Transfer in the Aqueous Nanochannels of Lyotropic Liquid Crystals: Interplay of H-Bonding and Polarity Effects”, J. Phys. Chem. Lett., 2021, 12, 10, 2651-2659 [IF: 7.761].

Konoya Das, Subrahmanyam Sappati, and Partha Hazra*, "Peculiar Hydrogen Bonding Behaviour of Water Molecules inside the Aqeous Nanochannels of Lyotropic Liquid Crystals.", Phys. Chem. Chem. Phys., 2020, vol 22, 6210-6221 [IF: 3.567].

Ashok Yadav, Meghamala Sarkar, Subrahmanyam Sappati, Atul Chaudhary, Evamarie Hey-Hawkins, and Ramamoorthy Boomishankar*, “Anilate Tethered Neutral Tetrahedral Pd(II) Cages Exhibiting Selective Encapsulation of Xylenes and Mesitylene”, Chem. A Eur. J., 2020

Subrahmanyam Sappati, Leena George, Nandini Devi*, Prasenjit Ghosh*, “Descriptors to predict dye-sensitized semiconductor-based photocatalyst for hydrogen evolution reaction.”, Chem. Cat. Chem, 2019, vol. 11, 6460-6466. [IF: 4.853]

Sagar Satpathi, Subrahmanyam Sappati, Konaya Das, and Partha Hazra*, “Structural characteristics requisite for the ligand based selective detection of i-motif DNA.”, Org. Biomol. Chem, 2019, vol 17, issue 21, pp 5392-5399. [IF: 3.876]

Leena George, Subrahmanyam Sappati, Prasenjit Ghosh*, Nandini Devi*, "Sensitizing with short conjugated molecules: Multimodal anchoring on ZnO nanoparticles for enhanced electron transfer characteristics, stability and H2 evolution.", Catalysis Today, 2017, vol 309, pp 89-97. [IF: 5.825]

Barun Dhara, Subrahmanyam Sappati, Santhosh K. Singh, Sreekumar Kurungot, Prasenjit Ghosh, and Nirmalya Ballav*, "Coordination polymers of Fe(III) and Al(III) ions with TCA ligand: distinctive fluorescence, CO2 uptake, redox-activity and oxygen evolution reaction.", Dalton Trans., 2016, vol 45, issue 16, pp 6901-6908. [IF: 4.052]

Subrahmanyam Sappati, Hassanali, Ali, Gebauer, Ralph and Prasenjit Ghosh*, “Nuclear Quantum Effects in an HIV/Cancer Inhibitor: The Case of Ellipticine.”, 145, J. Chem. Phys., 2016, vol 145, issue 20, pp 205102-205113. [IF: 3.480]

Leena George, Subrahmanyam Sappati, Prasenjit Ghosh*, Nandini Devi*, “Surface site modulations by conjugated organic molecules to enhance visible light activity of ZnO nanostructures in photocatalytic water splitting”, J. Phys. Chem. C, 2015, vol 119, issue 6, pp 3060-3067. [IF: 4.189]

Raj Kumar Koninti, Subrahmanyam Sappati, Sagar Satpathi, Krishna Gavvala, and Partha Hazra*, "Spectroscopy and Dynamics of Cryptolepine in the Nano-cavity of Cucurbit[7]uril and DNA.", Chem. Phys. Chem, 2015, vol 17, issue 4, pp 506-515. [IF: 3.144]

A Sudheer Kumar, Vikas D Ghule, S Subrahmanyam, Akhila K Sahoo*, "Synthesis of Thermally Stable Energetic 1,2,3-Triazole Derivatives.", Chem. Eur. J, 2013, 19, 2, 509-518. [IF: 5.236]