⁕ It has been updated till April, 2026

List of Publications

2026

  1. Kumar, A., Chutia, H., & Nagamani, S. (2026). Multi-representation machine learning approaches for screening aurora kinases A & B inhibitors and insights from structural alerts. Journal of Molecular Graphics and Modelling, 146, 109365. DOI: 10.1016/j.jmgm.2026.109365

  2. Borah, G.S., Kalita, A., Saikia, D., Nagamani, S. (2026). Integrating Large Language Models and Explainable AI for the Efficient Drug-Drug InteractionsPrediction. In: Chatterjee, B., Kothapalli, K., Mittal, N., Natarajan, A.M., Singh, D. (eds) Distributed Computing and Intelligent Technology. ICDCIT 2026. Lecture Notes in Computer Science, vol 16420. Springer, Cham. DOI: 10.1007/978-3-032-16632-6_30

  3. Singh, S. D., & Nagamani, S. (2026). Deciphering virus host interaction analysis to unravel core virus network signatures and computational drug repurposing for cervical cancer. Computers in Biology and Medicine, 200, 111395. DOI: 10.1016/j.compbiomed.2025.111395

2025

  1. Singh, S. D.; Gogoi, G.; Nagamani, S.; Bharali, P. Biomarker driven drug repurposing for Fuchs' endothelial corneal dystrophy (FECD): A computational study. In Silico Pharmacology, 2025, 14 (1), 1. DOI: 10.1007/s40203-025-00506-2

  2. Mahanta, H. J.; Tiwari, V. M. Deep learning twined spatial analysis for detection of mysterious fairy circles. Scientific Reports, 2025, 15, 40668. DOI: 10.1038/s41598-025-03691-4

  3. Roy, K.; Kar, P.; Haldar, S.; Singh, S. D.; Nagamani, S.; Bora, H. K.; Saikia, B. K.; Konwar, R. Andrographolide selectively inhibits the growth of LA7 mammary adenocarcinoma cells. ACS Omega, 2025, 10 (47), 57052–57066. DOI: 10.1021/acsomega.5c04617

  4. Gogoi, D.; Kiewhuo, K.; Chutia, H.; Vaikundamani, S.; Sastry, G. N.; Mahanta, H. J. A systemic investigation of the phytochemical space in polyherbal formulations of India: A curated database. Computers in Biology and Medicine, 2025, 196 (Part A), 110760. DOI: 10.1016/j.compbiomed.2025.110760

  5. Desai, M.; Singh, S. D.; Nagamani, S.; et al.Decoding the relationship between oxidative stress and antiseizure medications using network pharmacology and molecular docking. Scientific Reports, 2025, 15, 33294. DOI: 10.1038/s41598-025-02884-1

  6. Parasar, U.; Baruah, O.; Saikia, D.; Bharali, P.; Mahanta, H. J. Interpretable machine learning and graph attention network based model for predicting PAMPA permeability. Journal of Molecular Graphics and Modelling, 2025, 138, 109050. DOI: 10.1016/j.jmgm.2025.109050

  7. Mahanta, H. J.; Boruah, A.; Phukan, B.; Chutia, H.; Bharali, P.; Nagamani, S. Exploring graph-based models for predicting active compounds against triple-negative breast cancer. Molecular Diversity, 2025, Advance online publication. DOI: 10.1007/s11030-025-11283-7

  8. Duarah, R.; Gogoi, A.; Baruah, D. J.; Dihingia, K. D.; Dutta, R.; Boruah, P. K.; Saha, S.; Nagamani, S.; Das, M. R. Highly sensitive and rapid colorimetric detection of As³⁺ in water using label-free silica-coated gold nanoparticles. Microchemical Journal, 2025, 213, 113596. DOI: 10.1016/j.microc.2025.113596

  9. Gogoi, G.; Boro, R. R.; Singh, S. D.; Kalyan, E.; Ali, A.; Nath, K.; Mahanta, H. J.; Bharali, P. Post-pandemic surveillance of SARS-CoV-2 in wastewater bodies using integrated molecular analysis. Cleaner Water, 2025, 3, 100079.DOI: 10.1016/j.clwat.2025.100079

  10. Chutia, H.; Borah, G. S.; Mahanta, H. J.; Nagamani, S. BoostDILI: Extreme Gradient Boost-Powered Drug-Induced Liver Injury Prediction and Structural Alerts Generation. Chemical Research in Toxicology, 2025, 38 (5), 865–876. DOI: 10.1021/acs.chemrestox.4c00532

2024

  1. Leveraging Environmental Microbial Indicators in Wastewater for Data-Driven Disease Diagnostics. Frontiers in Bioengineering and Biotechnology, 2024, 12. Gogoi, G.; Singh, S. D.; Koch, D.; Kalyan, E.; Boro, R. R.; Devi, A.; Mahanta, H. J.; Bharali, P. DOI: 10.3389/fbioe.2024.1508964

  2. Exploring Bacterial Metabolites in Microbe-Human Host Dialogue and Their Therapeutic Potential in Alzheimer’s Diseases. Molecular Diversity, 2024. Singh, S. D.; Bharali, P.; Nagamani, S. DOI: 10.1007/s11030-024-11028-y

  3. Integrating (Deep) Machine Learning and Cheminformatics for Predicting Human Intestinal Absorption of Small Molecules. Computational Biology and Chemistry, 2024, 113, 108270. Baruah, O.; Parasar, U.; Borphukan, A.; Phukan, B.; Bharali, P.; Nagamani, S.; Mahanta, H. J. DOI: 10.1016/j.compbiolchem.2024.108270

  4. Development of a Robust Machine Learning Model for Ames Test Outcome Prediction. Chemical Physics Letters, 2024, 856, 141663. Sankar Borah, G.; Nagamani, S. DOI: 10.1016/j.cplett.2024.141663

  5. Ligand-Triggered Antenna Effect and Dual Emissions in Eu(iii) MOF and Its Application in Multi-Mode Sensing of 1,4-Dioxane. Gogoi, M.; Kalita, S. J.; Deb, J.; Gogoi, A.; Saikia, L. DOI: 10.1039/d4dt01709a

  6. Site-Selective MoS2-Based Sensor for Detection and Discrimination of Triethylamine from Volatile Amines Using Kinetic Analysis and Machine Learning. Gaur, S.; Singh, S.; Deb, J.; Bhutani, V.; Mondal, R.; Pareek, V.; Gupta, R. DOI: 10.1002/adfm.202405232

  7. Recent Advancements in Scalable Hydrogen Generation: An Integrated Approach of Experiments, Computation, and Machine Learning. Agarwalla, R.; Mudoi, R.; Bora, U.; Deb, J.; Gogoi, M.; Saikia, L. ACS Symposium Series, 2024, 25–45. DOI: 10.1021/bk-2024-1468.ch002

  8. Density Functional Theory Studies of van Der Waals Heterostructures Comprised of MoSi2P4 and BAs Monolayers for Solar Cell Applications. Singh, N. B.; Mondal, R.; Deb, J.; Paul, D.; Sarkar, U. ACS Applied Nano Materials, 2024, 7, 6704–6711.DOI: 10.1021/acsanm.4c00884

  9. Green synthesis of nanocellulose supported cu-bionanocomposites and their profound applicability in the synthesis of amide derivatives and controlling of food-borne pathogens, Carbohydrate Polymers,Rebika Baruah, Manash Protim Hazarika, Archana Moni Das, G. Narahari Sastry, Dushmanta Nath, Karishma Talukdar,Volume 330, 2024, 121786, ISSN 0144-8617. DOI: 10.1016/j.carbpol.2024.121786

  10. Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal,E. Jamir,S. Nagamani, H. J. Mahanta, N. Kumar, L. John, H. Sarma, A. Kumar, A. S. Gaur, A. S., R. Sahoo, S. Vaikundamani, N. A. Murugan, U. D. Priyakumar, G. P. S. Raghava, P. V. Bharatam, V. Subramanian, R. Parthasarathi, G. M. Sastry, G. N. Sastry , Gigabyte, 2024. DOI: 10.1101/2023.08.29.555437

  11. ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT, J. Deb, L. Saikia, K. D. Dihingia, G. N. Sastry, JCM, 2024. DOI: 10.1021/acs.jcim.3c01702

  12. An interpretative review of the wastewater-based surveillance of SARS-CoV-2: where do we stand on its presence and concern?, G. Gogoi, S. D. Singh, E. K. D. Koch, P. Gogoi, M. Kshattry, H. J. Mahanta, Md Imran, R. Pandey, P. Bharali, 2024. Front. Microbiol. DOI: 10.3389/fmicb.2024.1338100

  13. CRISPR/Cas9-based genome editing and functional analysis of SlHyPRP1 and SlDEA1 geneso f Solanum lycopersicum L. in impartig genetic tolerance to multiple stress factors, B. Saikia, R.S, J. Debbarma, J. Maharana, G. N. Sastry, C. Chikkaputtaiah, Front. Plant Sci., 2024. DOI: 10.3389/fpls.2024.1304381

2023

  1. Molecular Property Diagnostic Suite Compound Library (MPDS-CL): A Structure based Classification of the Chemical Space, L. John, S. Nagamani, H. J. Mahanta, S. Vaikundamani, N. Kumar, A. Kumar, E. Jamir, L. Priyadarsinee, G. N. Sastry, Mol. Divers., 2023. DOI: 10.1007/s11030-023-10752-1

  2. An interpretative review of the wastewater-based surveillance of the SARS-CoV-2: where do we stand on its presence and concern?. G. Gogoi, R.R. Boro, M. Kshattry, S.D. Singh, G.N. Sastry, P. Bharali, Biotechnol. Genet. Eng., 2023. DOI: 10.3389/fmicb.2024.1338100

  3. Analyzing the Aromatic-Aromatic Interactions in Proteins: A2ID V2.0, Y. B. Kumar, N. Kumar, S. Vaikundamani, S. Nagamani, H. J. Mahanta, G. M. Sastry, G. N. Sastry, Int. J. Biol. Macromol., 2023, 253, 127207. DOI: 10.1016/j.ijbiomac.2023.127207

  4. Analyzing Cation-Aromatic Interaction in Proteins: Cation Aromatic Database V2.0, Y. B. Kumar, N. Kumar, L. John, H. J. Mahanta, S. Vaikundamani, S. Nagamani, G. N. Sastry, Proteins: Struct. Funct. Genet., 2023. DOI: 10.1002/prot.26600

  5. Study of Progression of COVID-19 in Indian Population based on Transcriptomic Approach. M. Kshattry, S.D.Singh, G.N. Sastry, P. Bharali, Biotechnol. Genet. Eng. Rev. 2023. (This version is not peer-reviewed) DOI: 10.20944/preprints202212.0431.v1

  6. Polypharmacology guided drug repositioning approach for SARS-CoV-2, E. Jamir, H. Sarma, L. Priyadarsinee, K. Kiewhuo, S. Nagmani, G. N. Sastry., PLOS one, 2023, 18(8), e0289890. DOI: 10.1371/journal.pone.0289890

  7. Controlled Ni doping on g-C3N4/CuW04 Photocatalyst for Improved Hydrogen Evolution, P. Basyach, J. Deb, S. Sk, U. Pal, M. Gogoi, G. N. Sastry, L. Saikia, Phys. Chem. Chem. Phys., 25(34), 23033–23046. DOI: 10.1039/d3cp03194b

  8. Screening of phytochemicals for potential breast cancer targets BRCA1 and BARD1: A network pharmacology approach, K. kiewhuo, E. Jamir, L. Priyadarsinee, S. Nagamani, G. N. Sastry. Indian J. Biochem. Biophys., 2023, 60, 393-405. DOI: 10.56042/ijbb.v60i5.1356

  9. Estimation of genetic variation in yield and contributing characters and capsaicin contenet of Capsicum chinese Jacq. (Ghost Pepper) germplasm from NE India, L. Baruah, S. Munda, N. Sarma, T. begum, S. K. pandey, S. K. Chanda, G. N. Sastry, M. Lal . PeerJ. 2023, 11:e15521. DOI: 10.7717/peerj.15521

  10. In silico investigation on the mutational analysis of BRCA1-BARD1 RING domains and its effect on nucleosome recognition and ubiquitination, H. Sarma, K. Kiewhuo, E. Jamir, G. N. Sasry, Biophys. Chem., 2023, 300, 107070. DOI: 10.1016/j.bpc.2023.107070

  11. Seroepidemiological and genomic investigation of COVID-19 spread in North East region of India, R. Wahengbam, P. Bharali, P. Manna, T. Phukan, M. G. Singh, G. Gogoi, Y. B. Tapadar, A. K. Singh, R. Konwar, C. Chikkaputtaiah, N. Velmurugan, S. Nagamani, H. J. Mahanta, H. Sarma, R. K. Sahu, P. Dutta, S. B. Wann, J. Kalita, G. N. Sastry, Indian J. Med. Microbiol. 43, 58-65,2023. DOI: 10.1016/j.ijmmb.2022.10.011

  12. Stability estimation through multivariate approach among solasodine-rich lines of Solanum khasianum (C.B. Clarke): an important industrial plant, T. Begum, S. Munda, T. Gupta, R. Gogoi, V. K. Choubey, S. K. Chanda, H. Lekhak, G. N. Sastry, M. Lal. Front. Plant Sci. 2023, 14, 1132. DOI: 10.3389/fpls.2023.1143778

  13. Machine learning based dynamic consensus model for predicting blood-brain barrier permeability, B. Mazumdar, P.K.D. Sarma, H.J. Mahanta, G.N. Sastry, Comput. Biol. Med., 2023, p.106984. DOI: 10.1016/j.compbiomed.2023.106984

  14. Galaxy for Open Source Computational Drug Discovery Solutions, A. S. Gaur, S. Nagamani, L. Priyadarsinee, P. Ramakrishnan, G.N. Sastry, Expert Opin Drug Discov., 2023, 1-12. DOI: 10.1080/17460441.2023.2205122

  15. First Pricipal Calculations on the Micro Solvation of 3d-Transition Metal Ions: Solvation Vs Splitting Water, Y. B. Kumar, N. Kumar, G. N. Sastry, Theor. Chem. Acc., 2023, 142(4), 1-17. DOI: 10.1007/s00214-023-02974-1

  16. Structure and Stability of the sH Binary Hydrate Cavity and Host-Guest versus Guest-Guest Interactions therein: A DFT Approach, S. Mondal, G. Jana, H. K. Srivastava, G. N. Sastry, P. K. Chattaraj, J. Comput. Chem., 2023, 44,1446–1453. DOI: 10.1002/jcc.27102

  17. Agarwood (Aquilaria malaccensis L.) a quality fragrant and medicinally significant plant based essential oil with pharmacological potentials and genotoxicity, R. Gogoi, N. Sarma, T. Begum, S. K. Chanda, H. Lekhak, G. N. Sastry and M. Lal, Ind Crops Prod., 2023, 197, 116535. DOI: 10.1016/j.indcrop.2023.116535

  18. Molecular dynamics simulations reveal the effect of mutations in the RING domains of BRCA1-BARD1 complex and its relevance to the prognosis of breast cancer, K. Kiewhuo, L. Priyadarsinee, H. Sarma, and G. N. Sastry, J. Biomol. Struct. Dyn., 2023, 1-19. DOI: 10.1080/07391102.2023.2175383

  19. The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives, R. Sahu, S. Goswami, G. N. Sastry and R. K. Rawal, Chem. Biodivers., 2023, 20(2), e202201029. DOI: 10.1002/cbdv.202201029

  20. Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials, L. John, H. J. Mahanta, Y. Soujanya and G. N. Sastry, Comput. Biol. Med., 2023, 153, 106494. DOI: 10.1016/j.compbiomed.2022.106494

  21. OSADHI–An Online Structural and Analytics based Database for Herbs of India, K. Kiewhuo, D. Gogoi, H.J. Mahanta, R.K. Rawal, D. Das, S. Vaikundamani, E. Jamir and G.N. Sastry, Comput Biol Chem., 2023, 102, 107799. DOI: 10.1016/j.compbiolchem.2022.107799

  22. Binding Propensity and Selectivity of Cationic, Anionic and Neutral Guests with Model Huydrophobic Hosts: A First Principles Study, Y. B. Kumar, A. Pandey, N. Kumar, G. N. Sastry, J. Comput. Chem., 2023, 44(3), 432-441. DOI: 10.1002/jcc.26977

  23. Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learning, S. Nagamani, L. Jaiswal and G. N. Sastry, J. Mol. Graph. Model., 2023,118,108346. DOI: 10.1016/j.jmgm.2022.108346


2022

  1. Prophylactic and therapeutic potential of active phytoconstituents from Amomum subulatum Roxb, R. Dhakal, A. Dihingia, R.S. Ahmed, D.D. Gupta, R.K. Sahu, P. Dutta, P. Bharali, P. Manna, G.N. Sastry, J. Kalita, Food Frontiers., 2022. DOI: 10.1002/fft2.184

  2. 2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes, K. D. Dihingia, S. Saikia, N. Yedukondalu, S. saha and G. N. Sastry, J. Mater. Chem. C., 2022, 10(47), 17886-17898. DOI: 10.1039/D2TC03067E

  3. Glycoprotein attachment with host cell surface receptor ephrin B2 and B3 in mediating entry of nipah and hendra virus: a computational investigation, L. Priyadarsinee, H. Samra, & G.N. Sastry, J Chem Sci.,2022,134, 114. DOI: 10.1007/s12039-022-02110-9

  4. The 7th May 2022 Barpeta tornado of Assam, india, S. Baruah, N. Molia, C. Dey, N. Dutta and G. N. Sastry, Curr. Sci., 2022, 123. Volume: 123(04):522-524

  5. A Computational Study on the Interaction of NSP10 and NSP14: Unraveling the RNA Synthesis Proofreading Mechanism in SARS-CoV-2, SARS-CoV and MERS-CoV, H. Sarma, G. N. Sastry, ACS Omega, 2022; 7(34):29995-30014. DOI: 10.1021/acsomega.2c03007

  6. Pros and Cons of Infectious Outbreak and Pandemic Driven Ruralisation, J.C. Phukon and G.N. Sastry, Austin J Public Health Epidemiol, 2022; 9(4): 1134. DOI: 10.26420/austinjpublichealthepidemiol.2022.1134

  7. Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite, A. S. Gaur, L. John, N. Kumar, M. R. Vivek, A. Nagamani, H. J. Mahanta, G. N. Sastry, Mol. Divers., 2022, pp.1-10. DOI: 10.1007/s11030-022-10506-5

  8. North East India Medicinal Plants Database (NEI-MPDB), K. Kiewhuo, D. Gogoi, H. J. Mahanta, R. K. Rawal, D. Das, G. N. Sastry, Comput Biol Chem., 2022, 107728. DOI: 10.1016/j.compbiolchem.2022.107728

  9. Structure-function relationships among selected human coronaviruses, E. Jamir, K. Kiewhuo, L. Priyadarsinee, H. Sarma, S. Nagamani, G. N. Sastry, Indian J. Biochem. Biophys., 2022,59. Article: 59(5): 536-551

  10. Artificial Intelligence in Virtual Screening: Models versus Experiments: N. A. Murugan, G. R. Priya, G. N. Sastry, S. Markidis, Drug Discov. Today, 2022, S1359-6446(22)00203-3. DOI: 10.1016/j.drudis.2022.05.013

  11. Applying Polypharmacology Approach for Drug Repurposing for SARS-CoV2, E. Jamir, H. Sarma, L. Priyadarsinee, S. Nagamani, K. Kiewhuo, A. S. Gaur, R. K. Rawal, N. A. Murugan, V. Subramanian, G. N. Sastry, J. Chem. Sci., 2022, 134(2), 1-24. DOI: 10.1007/s12039-022-02046-0

  12. A machine learning-based approach to determine infection status in recipients of BBV152 whole virion inactivated SARS-CoV-2 vaccine for serological surveys, P. Singh, R. Ujjainiya, S. Prakash, S. Naushin, V. Sardana, N.Bhatheja, A.P. Singh, J. Barman,…. G. N. Sastry, Comput. Biol. Med. 2022, 146:105419. DOI: 10.1016%2Fj.compbiomed.2022.105419

  13. Bandgap Engineering of ZnX (X = O, S, Se, Te) QDs/Graphene Nanocomposites: Towards the Designing of a Highly Efficient Light-Harvesting Device, K. D. Dihingia, S. Saha, and G. N. Sastry, J. Phys. Chem. Solids, 2022 13:110717. DOI: 10.1016/j.jpcs.2022.110717

  14. COVID-19 impact on Socio-economic and Health Interventions: A Gaps and Peaks analysis using Clustering Approach, H. J. Mahanta, G. N. Sastry, Int. j. stat. manag. syst., 2022. 25(8), 2123-2153. DOI: 10.1101/2022.01.09.22268991

  15. Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV, H. Sarma, E. Jamir, G.N. Sastry, J Mol Struct. 2022; 1257:132602. DOI: 10.1016/j.molstruc.2022.132602