In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation Neha Sharma, Abhijit Debnath, Rupa Mazumder, Pallavi Rai, Rajesh Kumar Singh Plos One, 2026 Squamous cell carcinoma (SCC) represents a significant oncological challenge. While immune checkpoint inhibitors targeting PD-1/PD-L1 have revolutionized the treatment of SCC, current monoclonal antibody approaches face limitations, including poor tissue penetration, high costs, and immune-related adverse events in patients. Most existing small-molecule efforts target PD-L1, leaving PD-1/PD-L2 interactions intact and enabling immune escape. This study represents the first systematic identification of natural product-derived direct PD-1 inhibitors, offering broader pathway blockade compared to PD-L1-selective approaches. While current therapeutic limitations highlight the need for alternative methods, this computational study lays a foundation for experimental validation and potential advancement of a drug development pipeline. Through integrated computational screening of 17,967 phytochemicals from the IMPPAT database, we employed consensus molecular docking across seven algorithms, 300-ns molecular dynamics simulations, density functional theory calculations, and comprehensive ADME profiling. IMPHY004834 (Mahuannin D) from Ephedra sinica emerged as a lead compound with exceptional free binding energy, forming stable interactions with key PD-1. Molecular dynamics analysis revealed remarkable stability with consistent RMSD, lowest RMSF, and sustained hydrogen bonding throughout the simulation. The biflavonoid structure exhibits a favorable HOMO-LUMO gap, indicating chemical stability, while ADME profiling confirms drug-like properties, albeit requiring parenteral administration due to low GI absorption. This work establishes the first evidence for Mahuannin D’s PD-1 inhibitory mechanism, which was previously known only for its cytotoxic effects. It provides a validated computational framework for discovering natural product-based immune checkpoint inhibitors with superior pathway coverage compared to existing PD-L1-selective therapeutics.
Predictive Analytics for Disease Prevention and Early Detection Abhijit Debnath, Shalini Sharma, Sunil Kumar Tailor Artificial Intelligence in Smart Healthcare Systems, 2026 Predictive analytics has emerged as a transformative force in modern healthcare, leveraging advanced computational methods and multi-modal data integration to revolutionize disease prevention and early detection. The convergence of artificial intelligence, machine learning algorithms, and sophisticated data analytics has enabled a paradigm shift from reactive to proactive medical interventions. This systematic analysis explores the fundamental predictive modeling approaches, including regression models, classification algorithms, and clustering techniques, which have demonstrated remarkable efficacy in disease prediction and risk stratification. The technological foundations incorporating artificial intelligence, big data infrastructure, and molecular-level analytics have achieved high prediction accuracies across various clinical applications. The investigation highlights substantial advancements in early disease detection through the synergistic integration of genomic markers, proteomic biomarkers, and metabolomics. Implementation of these technologies has yielded quantifiable improvements, including a reduction in hospital readmissions, decrease in emergency department utilization, and enhancement in chronic disease management outcomes. Emerging technologies, including quantum computing applications, edge computing implementations, and federated learning frameworks, show promise in further enhancing predictive capabilities while addressing critical challenges in data privacy, security, and clinical integration. The study emphasizes the significance of robust validation frameworks, ethical considerations, and standardized implementation protocols for successful clinical adoption. This comprehensive analysis provides evidence-based insights for healthcare professionals, researchers, and policymakers working to advance the implementation of predictive analytics in clinical practice.
Transferosomes: A Vesicular Tool for Transdermal Drug Delivery Arpita Dua, Rupa Mazumder, Abhijit Debnath, Rakhi Mishra Current Pharmaceutical Design, 2026 Innovative lipid-based vesicles called transferosomes are designed to improve the delivery of transdermal medications. These ultra-deformable vesicles, comprised of phospholipids and edge activators, can successfully pass through the skin’s stratum corneum and overcome conventional obstacles, resulting in better absorption of medications. Transferosomes have potential uses in treating several illnesses, such as cancer, and various skin ailments, and for vaccine delivery. They are also used to improve the bioavailability of poorly absorbed oral medications. Despite wide applications, the transferosomes formulation approach has limitations in scalability, stability, regulatory approval, and patient compliance, which must be addressed in ongoing and future research to maximize their therapeutic applications and establish transferosomes as a breakthrough in non-invasive drug delivery technology. This review covers the technical aspects involving the composition, structure, mechanisms of action, and formulation approach of transferosomes with comparison to other approaches, which will surely be beneficial for exploring novel targeted approaches involving liposomes, niosomes, ethosomes, and pharmacosomes.
Novel Approaches in Transdermal Delivery of Antidiabetic Bioactives – A Current Update Arpita Dua, Rupa Mazumder, Abhijit Debnath, Anjna Rani Drug Delivery Letters, 2026 Diabetes mellitus remains a significant worldwide health concern, demanding the development of more efficient, patient-friendly treatment approaches. By increasing drug absorption and enhancing patient compliance while reducing systemic side effects, an alternative to oral and injectable drugs that is non-invasive is provided by transdermal drug delivery systems. Current developments in the production of antidiabetic transdermal patches employing natural bioactive substances extracted from therapeutic plants are examined in this review. The molecular functions of phytochemicals, including polyphenols, alkaloids, and terpenoids, in glycemic control are highlighted, as is the development of patch designs using both traditional and cuttingedge fabrication methods, such as microneedles, electrospinning, and 3D printing. Additionally, the potential of smart technologies and nanocarrier systems, like liposomes, phytosomes, and ethosomes, integrated into patch matrices to enhance medication delivery and therapeutic results is emphasized. Recent patents and experimental prototypes demonstrate the translational significance of these inventions. The synergistic potential of enhanced TDDS and natural bioactives in revolutionizing diabetic care is thoroughly examined in this research, which also calls for additional clinical validation and interdisciplinary cooperation.
PTP1B Inhibitors for Type 2 Diabetes: From Natural Products, Synthetic Inhibitors, and Multi-Target Drug Design Strategies to Clinical Translation Pallavi Joshi, Avijit Mazumder, Bhavani Pentela, Abhijit Debnath Current Drug Targets, 2026 Introduction: Type 2 Diabetes Mellitus (T2DM) still exists as a worldwide health problem, and the current therapeutic options have selectivity and bioavailability issues. Protein Tyrosine Phosphatase 1B (PTP1B) emerged as an important therapeutic target for T2DM. Methods: In this study, we analyzed all publications between 2021 and 2025 available in the Scopus database, and the search was limited to English-language articles that were also indexed in PubMed. The search strategy employed multiple keyword combinations, including "PTP1B" OR "Protein Tyrosine Phosphatase 1B" OR "PTPN1", combined with inhibitor, drug discovery, type 2 diabetes, insulin resistance, and structural biology terms. Results: Natural products from plant, marine, and microbial sources demonstrate diverse PTP1B inhibitory mechanisms through their active compounds, which include terpenoids, flavonoids, alkaloids, and diarylheptanoids. The development of synthetic approaches that combine thiazole derivatives with coumarin-based compounds and peptide inhibitors has produced promising scaffolds. The researchers used computational methods to find new allosteric binding sites through molecular docking and molecular dynamics simulations. The four clinical candidates Ertirprotafib, Trodusquemine, ISIS-113715, and JTT-551 all failed because their selectivity and efficacy were insufficient, but the dual PTPN2/PTPN1 inhibitor ABBV-CLS-484 shows oncology treatment potential. Discussion: Beyond diabetes, PTP1B inhibition shows medical value for cancer immunotherapy treatment, together with neurodegenerative disorders, inflammation, and cardiovascular diseases. The development of PROTAC degraders, glycosylation-lipidation modifications, and multi-target inhibitors represents a new approach to solving past problems. Conclusion: The development of PTP1B inhibitors requires integrated approaches that include allosteric modulation, tissue-specific delivery, and patient stratification to achieve successful clinical translation across multiple disease indications.
IN-SILICO INVESTIGATION BASED PLANT SECONDARY METABOLITES AS PROMISING IMMUNOSTIMULANTS AGAINST COVID-19 Suranaree Journal of Science and Technology, 2022
Advances in 11-HSD1 Inhibitor Development for Addressing Insulin Resistance and Beta-Cell Dysfunction in Type 2 diabetes mellitus P Joshi, A Mazumder, B Pentela, A Debnath Journal of Pharmaceutical Innovation 21 (4), 380 , 2026 2026
In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation N Sharma, A Debnath, R Mazumder, P Rai, RK Singh PloS one 21 (4), e0339355 , 2026 2026
Digoxin as a PD-1 Inhibitor: In Silico Analysis, NMR Characterization, Cytotoxicity Evaluation, and Glycerosome-Mediated Delivery for Enhanced Skin Cancer Therapy N Sharma, R Mazumder, P Rai, A Debnath Journal of Pharmaceutical Innovation 21 (2), 155 , 2026 2026
Identification of natural product-based S6K1 inhibitor by high-throughput virtual screening A Debnath, RK Singh Letters in Drug Design & Discovery, 100358 , 2026 2026
Hydrogel-enabled drug delivery for ulcerative colitis: M. Sharma et al. M Sharma, R Mazumder, A Debnath Inflammopharmacology, 1-32 , 2026 2026
Histone modifications in biological age determination: mechanisms, biomarkers, and therapeutic perspectives A Tripathi, G Sharma, VK Pandey, S Rustagi, AR Sharma, M Jha, ... GeroScience, 1-19 , 2026 2026
Exosome Engineering for Targeted Therapy: Tools and Techniques S Sharma, A Mishra, A Debnath, RK Singh Current Drug Delivery , 2026 2026 Citations: 1
Emerging Multi-Target Therapies for Type 2 Diabetes: Bridging Drug Innovation and Precision Delivery P Singhal, R Mazumder, A Rani, A Debnath Current Topics in Medicinal Chemistry , 2026 2026
Molecular Insights and Therapeutic Innovations in Cervical Cancer: Emerging Drug Targets A Debnath, RK Singh, R Mazumder, A Dua, PK Tyagi, AK Singh Advances in Pharmacological and Pharmaceutical Sciences 2026 (1), 1452252 , 2026 2026
In Silico, In Vitro, and In Vivo Evaluation of Woodfordia Fruticosa for Cardio Protection against Doxorubicin‐Induced Cardiomyopathy G Goyal, A Debnath, AK Pal, M Taleuzzaman, K Nagarajan, V Kumar Chemistry & Biodiversity 23 (1), e02217 , 2026 2026
Novel Drug Molecules for Atherosclerosis from Ginkgo biloba, an Endangered Himalayan Herb, Via Pharmacoinformatics Approaches. S Chahal, A Debnath, P Ridhal, RK Singh, A Mishra, P Siwach Current Pharmaceutical Biotechnology , 2025 2025
Antihypertensive potential of diosgenin: A comparative pharmacoinformatics study S Chahal, A Debnath, R Kumari, P Ridhal, RK Sahoo, BK Biswal, ... Computers in Biology and Medicine 196, 110911 , 2025 2025 Citations: 2
Unlocking the antimalarial potential of novel steroid-tetraoxane hybrids through consensus molecular docking and molecular dynamics investigation D Nath, A Debnath, M Sarma, RK Singh, D Chetia Scientific Reports 15 (1), 30389 , 2025 2025 Citations: 1
Advancements of glucose monitoring biosensor: Current state, generations of technological progress and innovation dynamics A Dua, A Debnath, K Kumar, R Mazumder, A Mazumder, RK Singh, ... Current Pharmaceutical Biotechnology 26 (11), 1716-1733 , 2025 2025 Citations: 28
miRNA-Targeted vaccines: a Promising Approach for viral attenuation and immunogenicity enhancement A Debnath, R Mazumder, A Mazumder, S Tripathi, A Dua, RK Singh, ... Current Gene Therapy 25 (4), 360-373 , 2025 2025 Citations: 3
Design, synthesis, docking, DFT, and MD simulation studies of new piperazine, 1, 3, 4-oxadiazole, and quinoline conjugates: A search for potent antiepileptic agents S Tripathi, R Kumar, A Debnath, H Singh, RK Yadav Bioorganic Chemistry 162, 108595 , 2025 2025 Citations: 3
Clinical progress of targeted therapy for breast cancer: a comprehensive review A Debnath, R Mazumder Current Cancer Drug Targets 25 (6), 555-573 , 2025 2025 Citations: 12
Discovery of novel HBV core protein inhibitors by high throughput virtual screening J Sanchitra, A Debnath, A Singh, AK Jha, RK Singh Scientific Reports 15 (1), 13054 , 2025 2025 Citations: 3
Integration of In-vivo screening, molecular docking, and molecular dynamics simulations for studying the antiepileptic potential of newly synthesized 5-naphthalen-1-yl-5, 10 … R Kumar, H Singh, A Debnath, A Mazumder, N Bano, V Khanna, ... Journal of Molecular Structure 1324, 140814 , 2025 2025 Citations: 2
Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2, 6-Dihydroxy-4-methyl quinoline RC Joshi, S Husain, N Pandey, N Fatma, D Bisen, R Upadhyay, ... Journal of Molecular Structure 1321, 140123 , 2025 2025 Citations: 4
MOST CITED SCHOLAR PUBLICATIONS
Advancements of glucose monitoring biosensor: Current state, generations of technological progress and innovation dynamics A Dua, A Debnath, K Kumar, R Mazumder, A Mazumder, RK Singh, ... Current Pharmaceutical Biotechnology 26 (11), 1716-1733 , 2025 2025 Citations: 28
Targeting undruggable proteins: The siRNA revolution beyond small molecules-advances, challenges, and future prospects in therapeutic innovation SKA Jan, A Debnath, RK Singh, PK Tyagi, S Singh, AK Singh Current Gene Therapy , 2025 2025 Citations: 15
In silico Identification of HDAC Inhibitors for Multiple Myeloma: A Structure-based Virtual Screening, Drug Likeness, ADMET Profiling, Molecular Docking, and … A Debnath, R Mazumder, A Mazumder, R Singh, S Srivastava Letters in Drug Design & Discovery 21 (5), 961-978 , 2024 2024 Citations: 15
Clinical progress of targeted therapy for breast cancer: a comprehensive review A Debnath, R Mazumder Current Cancer Drug Targets 25 (6), 555-573 , 2025 2025 Citations: 12
A brief study on drug repurposing: new way of boosting drug discovery KK Kaushik, R Mazumder, A Debnath, M Patel Letters in Drug Design & Discovery 20 (3), 264-278 , 2023 2023 Citations: 12
Discovery of novel PTP1B inhibitors by High-throughput virtual screening A Debnath, A Rani, R Mazumder, A Mazumder, RK Singh, S Sharma, ... Current Computer-Aided Drug Design , 2024 2024 Citations: 11
Discovery of novel CDK4/6 inhibitors from fungal secondary metabolites A Debnath, R Mazumder, RK Singh, AK Singh International Journal of Biological Macromolecules 282, 136807 , 2024 2024 Citations: 9
Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products A Debnath, R Mazumder, AK Singh, RK Singh Plos one 20 (1), e0313830 , 2025 2025 Citations: 8
Challenges and progress of orphan drug development for rare diseases A Debnath, R Mazumder, A Mazumder, PK Tyagi, RK Singh Current Pharmaceutical Biotechnology , 2025 2025 Citations: 8
Identification of novel CDK 4/6 inhibitors by high-throughput virtual screening A Debnath, R Mazumder Letters in Drug Design & Discovery 21 (15), 3229-3246 , 2024 2024 Citations: 6
Role of PD‐1 in Skin Cancer: Molecular Mechanism, Clinical Applications, and Resistance N Sharma, R Mazumder, P Rai, A Debnath Chemical Biology & Drug Design 104 (3), e14613 , 2024 2024 Citations: 6
In search of novel SGLT2 inhibitors by high-throughput virtual screening A Debnath, S Sharma, R Mazumder, A Mazumder, R Singh, A Kumar, ... Current Drug Discovery Technologies 21 (3), 20-31 , 2024 2024 Citations: 5
Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2, 6-Dihydroxy-4-methyl quinoline RC Joshi, S Husain, N Pandey, N Fatma, D Bisen, R Upadhyay, ... Journal of Molecular Structure 1321, 140123 , 2025 2025 Citations: 4
Molecular landscape of lung cancer: insights into therapeutic targets and clinical outcomes S Mangal, A Debnath, R Mazumder, A Mazumder, RK Singh, J Sanchitra, ... All Life 17 (1), 2417192 , 2024 2024 Citations: 4
A brief description of COVID-19 pulmonary viral infection and repurposing of drugs for its treatment M Patel, R Mazumder, KK Kaushik, A Debnath, R Mishra, S Pal PATEL M, MAZUMDER R, KAUSHIK KK, DEBNATH A, MISHRA R, PAL S. A BRIEF … , 2022 2022 Citations: 4
miRNA-Targeted vaccines: a Promising Approach for viral attenuation and immunogenicity enhancement A Debnath, R Mazumder, A Mazumder, S Tripathi, A Dua, RK Singh, ... Current Gene Therapy 25 (4), 360-373 , 2025 2025 Citations: 3
Design, synthesis, docking, DFT, and MD simulation studies of new piperazine, 1, 3, 4-oxadiazole, and quinoline conjugates: A search for potent antiepileptic agents S Tripathi, R Kumar, A Debnath, H Singh, RK Yadav Bioorganic Chemistry 162, 108595 , 2025 2025 Citations: 3
Discovery of novel HBV core protein inhibitors by high throughput virtual screening J Sanchitra, A Debnath, A Singh, AK Jha, RK Singh Scientific Reports 15 (1), 13054 , 2025 2025 Citations: 3
A Deep Dive into PDE5 Inhibition: Innovative Discoveries via Virtual Screening A Debnath, H Chaudhary, P Sharma, R Singh, S Srivastava Letters in Drug Design & Discovery 21 (16), 3425-3442 , 2024 2024 Citations: 3
PD 1: A Trending Target in Anti-cancer Research S Rani, R Mazumder, N Sharma, R Mishra, A Debnath, SD Paul Biointerface Research in Applied Chemistry 13 (3), 218 , 2022 2022 Citations: 3