Browsing by Author "Mazumder, Avijit"

Now showing 1 - 6 of 6
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    PublicationArticle
    Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening
    (Bentham Science Publishers, 2025) Debnath, Abhijit; Rani, Anjna; Mazumder, Rupa; Mazumder, Avijit; Singh, Rajesh Kumar; Sharma, Shalini; Srivastava, Shikha; Chaudhary, Hema; Mishra, Rashmi; Khurana, Navneet; Sanchitra, Jahanvi; Jan, Sk Ashif
    Aim: To Discover novel PTP1B inhibitors by high-throughput virtual screening Background: Type 2 Diabetes is a significant global health concern. According to projections, the estimated number of individuals affected by the condition will reach 578 million by the year 2030 and is expected to further increase to 700 million deaths by 2045. Protein Tyrosine Phosphatase 1B is an enzymatic protein that has a negative regulatory effect on the pathways involved in insulin signaling. This regulatory action ultimately results in the development of insulin resistance and the subsequent elevation of glucose levels in the bloodstream. The proper functioning of insulin signaling is essential for maintaining glucose homeostasis, whereas the disruption of insulin signaling can result in the development of type 2 diabetes. Consequently, we sought to utilize PTP1B as a drug target in this investigation. Objective: The purpose of our study was to identify novel PTP1B inhibitors as a potential treatment for managing type 2 diabetes. Methods: To discover potent PTP1B inhibitors, we have screened the Maybridge HitDiscover database by SBVS. Top hits have been passed based on various drug-likeness rules, toxicity predictions, ADME assessment, Consensus Molecular docking, DFT, and 300 ns MD Simulations. Results: Two compounds have been identified with strong binding affinity at the active site of PTP1B along with drug-like properties, efficient ADME, low toxicity, and high stability. Conclusion: The identified molecules could potentially manage T2DM effectively by inhibiting PTP1B, providing a promising avenue for therapeutic strategies. © 2024 Bentham Science Publishers.
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    PublicationConference paper
    Formulation and standardization of fermented biomedicines kutajarishta
    (American Institute of Physics, 2025) Garga, Rohit; Kumar, Bimlesh; Pandey, Narendra Kumar; Singh, Saurabh; Chaudhary, Anand Kumar; Singh, Amrik; Mazumder, Rupa; Mazumder, Avijit; Mittal, Amit; Baghel, Dileep Singh
    Ayurvedic medication has tends to be regained the lost fame due to its preventive, curative nature, less side effects and holistic approach. This is largely because of quality drugs, clinical trials and evidence-based medicine. The large-scale production of medicine is done by Ayurvedic pharmacies. Quality production is the need from these Ayurvedic pharmacies. Standardization of raw drugs, finished drugs and process validation are of prime importance for each dosage form including Sandhan Kalpana. During the pharmaceutical procedure of Madya and Suktat Sandhan the fungal growth during pharmaceutical procedure is considered as major problems. As the Bhaishajya Kalpana, most developed branch of Ayurveda, deals with the preparation of different formulations from the raw material available in the nature. This conversion depends upon many factors like availability of the drug throughout the year, shelf life, good taste, pleasant smell, quick in action even in small doses. A conglomeration of source material by which shelf generated alcohol is prepared by keeping all together to convert it into a medicinal form called as Sandhan. Kutajarishta is a self-generated alcoholic preparation. It contains Holarrhena antidysenterica (Apocynaceae) as a chief ingredient. It is used in the condition like diarrhoea, dysentery disorders due to its antibacterial & antiprotozoal activity. © 2025 Author(s)
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    PublicationArticle
    In Search of Novel SGLT2 Inhibitors by High-throughput Virtual Screening
    (Bentham Science Publishers, 2024) Debnath, Abhijit; Sharma, Shalini; Mazumder, Rupa; Mazumder, Avijit; Singh, Rajesh; Kumar, Ankit; Dua, Arpita; Singhal, Priya; Kumar, Arvind; Singh, Gurvinder
    Background: Type 2 diabetes mellitus constitutes approximately 90% of all reported forms of diabetes mellitus. Insulin resistance characterizes this manifestation of diabetes. The prevalence of this condition is commonly observed in patients aged 45 and above; however, there is an emerging pattern of younger cohorts receiving diagnoses primarily attributed to lifestyle-related variables, including obesity, sedentary behavior, and poor dietary choices. The enzyme SGLT2 exerts a negative regulatory effect on insulin signaling pathways, resulting in the development of insulin resistance and subsequent elevation of blood glucose levels. The maintenance of glucose homeostasis relies on the proper functioning of insulin signaling pathways, while disruptions in insulin signaling can contribute to the development of type 2 diabetes. Objective:  Our study aimed to identify novel SGLT2 inhibitors by high-throughput virtual Screening. Methods:  We screened the May bridge Hit Discover database to identify potent hits followed by druglikeness, synthetic accessibility, PAINS alert, toxicity estimation, ADME assessment, and consensus molecular docking. Results:  The screening process led to the identification of three molecules that demonstrated significant binding affinity, favorable drug-like properties, effective ADME, and minimal toxicity. Conclusion: The identified molecules could manage T2DM effectively by inhibiting SGLT2, providing a promising avenue for future therapeutic strategies. © 2024 Bentham Science Publishers.
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    PublicationArticle
    In silico Identification of HDAC Inhibitors for Multiple Myeloma: A Structure-based Virtual Screening, Drug Likeness, ADMET Profiling, Molecular Docking, and Molecular Dynamics Simulation Study
    (Bentham Science Publishers, 2024) Debnath, Abhijit; Mazumder, Rupa; Mazumder, Avijit; Singh, Rajesh; Srivastava, Shikha
    Background: Multiple myeloma (MM) is a hematological malignancy of plasma cells that produce a monoclonal immunoglobulin protein. Despite significant advances in the treatment of MM, currently available therapies are associated with toxicity and resistance. As a result, there is an increasing demand for novel, effective therapeutics. Inhibition of histone deacetylases (HDACs) is emerging as a potential method for treating cancer. HDAC6 is one of 18 different HDAC isoforms that regulate tubulin lysine 40 and function in the microtubule network. HDAC6 participates in tumorigenesis and metastasis through protein ubiquitination, tubulin, and Hsp90. Several studies have found that inhibiting HDAC6 causes AKT and ERK dephosphorylation, which leads to decreased cell proliferation and promotes cancer cell death via the PI3K/AKT and MAPK/ERK signaling pathways. Objective: The objective of this study is to target HDAC6 and identify potent inhibitors for the treatment of multiple myeloma by employing computer-aided drug design. Materials and Methods: A total of 199,611,439 molecules from five different chemical databases, such as CHEMBL25, ChemSpace, Mcule, MolPort, and ZINC, have been screened against HDAC6 by structure-based virtual screening, followed by filtering for various drug-likeness, ADME, toxicity, consensus molecular docking, and 100 ns MD simulation. Results: Our research work resulted in three molecules that have shown strong binding affinity (CHEMBL2425964-9.99 kcal/mol, CHEMBL2425966-9.89 kcal/mol, and CSC067477144-9.86 kcal/mol) at the active site HDAC6, along with effective ADME properties, low toxicity, and high stability. Inhibiting HDAC6 with these identified molecules will induce AKT and ERK dephosphorylation linked to reduced cell proliferation and promote cancer cell death. Conclusion: CHEMBL2425964, CHEMBL2425966, and CSC067477144 could be effective against multiple myeloma. © 2024 Bentham Science Publishers.
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    PublicationReview
    Molecular landscape of lung cancer: insights into therapeutic targets and clinical outcomes
    (Taylor and Francis Ltd., 2024) Mangal, Saloni; Debnath, Abhijit; Mazumder, Rupa; Mazumder, Avijit; Singh, Rajesh Kumar; Sanchitra, Jahanvi; Jan, S.K. Asif; Pandey, Pratibha; Kumar, Bimlesh; Singh, Anil Kumar
    Lung cancer is the leading cause of cancer-related deaths globally, accounting for 1.8 million fatalities in 2020. Genetic mutations, chromosomal abnormalities, transcription factors, mutations in tumor suppressor genes, and mutations in oncogenes have all been associated with an increased risk of LC development. Heterogeneity of the disease, resistance to chemotherapy, and side effects such as nausea and vomiting, fatigue, anemia, neuropathy, hair loss, and skin and nail changes are associated with conventional therapeutics such as chemotherapy, radiation therapy, and targeted therapy. Thus, the treatment of the disease urgently requires the discovery of novel therapeutic approaches. This review identifies and discusses key molecular and genetic targets for LC therapy, highlighting recent advancements and potential clinical applications. Our efforts encompass all biological targets and aim to increase our understanding of these processes to better comprehend the disease's molecular mechanisms and develop new drugs and more effective LC treatments. © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
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    PublicationArticle
    Quest for discovering novel CDK12 inhibitor
    (Taylor and Francis Ltd., 2025) Debnath, Abhijit; Singh, Rajesh Kumar; Mazumder, Rupa; Mazumder, Avijit; Srivastava, Shikha; Chaudhary, Hema; Mangal, Saloni; Sanchitra, Jahanvi; Tyagi, Pankaj Kumar; Kumar Singh, Sachin; Singh, Anil Kumar
    CDK12 is essential for cellular processes like RNA processing, transcription, and cell cycle regulation, inhibiting cancer cell growth and facilitating macrophage invasion. CDK12 is a significant oncogenic factor in various cancers, including HER2-positive breast cancer, Anaplastic thyroid carcinoma, Hepatocellular carcinoma, prostate cancer, and Ewing sarcoma. It is also regarded as a potential biomarker, emphasizing its broader significance in oncology. Targeting CDK12 offers a promising strategy to develop therapy. Various monoclonal antibodies have drawn wide attention, but they are expensive compared to small-molecule inhibitors, limiting their accessibility and affordability for patients. Consequently, this research aims to identify effective CDK12 inhibitors using comprehensive high-throughput virtual screening. RASPD protocol has been employed to screen three different databases against the target followed by drug-likeness, molecular docking, ADME, toxicity, Consensus molecular docking, MD Simulation, and in-vitro studies MTT assay. The research conducted yielded one compound ZINC11784547 has demonstrated robust binding affinity, favorable ADME features, less toxicity, remarkable stability, and cytotoxic effect. The identified compound holds promise for promoting cancer cell death through CDK12 inhibition. © 2024 Informa UK Limited, trading as Taylor & Francis Group.