Nilanjan Adhikari

Jadavpur University — India

Computer Science · Physical Sciences

32h-index3.8kcitations167works7.92yr avg
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Research Topics

Computational Drug Discovery Methods(65), Peptidase Inhibition and Analysis(50), Histone Deacetylase Inhibitors Research(39), Protease and Inhibitor Mechanisms(33), Synthesis and biological activity(29)

Publications166 total

Molecular modeling to simulation: insights into Gaussian QSAR, molecular docking, and DFT for identification of HDAC3 inhibitors for neurocognitive vascular dementia
Scientific Reports·2025Open Access
PROTAC‐Based HDAC Degradation: A Paradigm Shift in Targeted Epigenetic Therapies
ChemMedChem·2025Open Access
Recent advances in the design and development of small-molecule MMP-2 inhibitors
Future Medicinal Chemistry·2025
Exploring the effects of ROS on PI3K/AKT/mTOR signalling in pediatric low-grade glioma and therapeutic strategies
Molecular Biology Reports·2025· 2 cited
A Comparative Evaluation of Cold Maceration, Soxhlation and Ultra Sound Assisted Extraction for Phytochemical Screening of Whole Plnt of Blumea Lacera(Burm.f.) Dc. Along With It’s Antibacterial Effect With Respect to Catharanthus Roseus (L.) G. Don.
2025Open Access
AQIP: Air Quality Index Prediction Using Supervised ML Classifiers
2025Open Access
Deciphering the molecular and neuropathological dimensions of dementia
NPG. Neurologie, psychiatrie, gériatrie/NPG·2025
Design and synthesis of pyridine-based benzamides as potent HDAC3 inhibitors as an armament against breast cancer with in vivo validation
European Journal of Medicinal Chemistry·2025· 4 cited
Multi-model Deep Learning Approaches for Vehicle Speed Estimation
Kathford Journal of Engineering and Management·2025Open Access
Fosamprenavir and Tirofiban to combat COPD and cancer: A drug repurposing strategy integrating virtual screening, MD simulation, and DFT studies
Journal of Molecular Graphics and Modelling·2025· 11 cited
Unveiling structural components of dibenzofuran-based MMP-12 inhibitors: a comparative classification-dependent analysis with molecular docking-based virtual screening and molecular dynamics simulation
In Silico Pharmacology·2025· 4 citedOpen Access
Synthesis, biological assessment, and in silico binding mode interaction analyses and DFT studies of biphenylsulfonamide-based potent MMP-2 inhibitors effective against chronic myeloid leukemia
Journal of Molecular Structure·2024· 17 cited
Derivatives of D(−)-glutamine-based MMP-2 inhibitors as an effective remedy for the management of chronic myeloid leukemia-Part-III: Synthesis, biological screening and in silico binding interaction analysis
Bioorganic Chemistry·2024· 6 cited
An overview of matrix metalloproteinase-12 in multiple disease conditions, potential selective inhibitors, and drug designing strategies
European Journal of Medicinal Chemistry·2024· 9 cited
Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitors
Journal of Biomolecular Structure and Dynamics·2024· 10 cited
Exploring the key structural attributes and chemico-biological interactions of pyridinone-based SARS-CoV-2 3CLpro inhibitors through validated structure-based drug design strategies
Heliyon·2024· 11 citedOpen Access
Arylcarboxamide Derivatives as Promising HDAC8 Inhibitors: An Overview in Light of Structure-activity Relationship and Binding Mode of Interaction Analysis
Medicinal Chemistry·2024· 1 cited
A Comparative Study of PDF Parsing Tools Across Diverse Document Categories
arXiv (Cornell University)·2024· 5 citedOpen Access
Skin Cancer Machine Learning Model Tone Bias
arXiv (Cornell University)·2024· 2 citedOpen Access
Biphenylsulfonamides as effective MMP‐2 inhibitors with promising antileukemic efficacy: Synthesis, in vitro biological evaluation, molecular docking, and MD simulation analysis
Drug Development Research·2024· 12 cited
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Frequent Co-authors

Tarun Jha(48), Sk. Abdul Amin(31), Balaram Ghosh(18), Suvankar Banerjee(12), Shovanlal Gayen(11), Swati Biswas(6), Achintya Saha(6), Amit Kumar Halder(6), Sravani Pulya(5), Tarun Patel(5), Ganesh Routholla(5), Sandip Kumar Baidya(5), Prakruti Trivedi(3), Sonam Bhargava(3), Milan Paul(3), Goverdhan Lanka(2), Avinaba Mukherjee(2), Chanchal Mondal(2), Kalpataru Das(2), Anurag T. K. Baidya(2)