Browsing by Author "Ahamad, Shahzaib"

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    In silico studies of alkaloids and their derivatives against N-acetyltransferase EIS protein from Mycobacterium tuberculosis
    (Taylor & Francis Group, 2024) Swain, Supriya P.; Ahamad, Shahzaib; Samarth, Nikhil; Singh, Shailza; Gupta, Dinesh; Kumar, Shailesh
    Antibiotic resistance against Mycobacterium tuberculosis (M.tb.) has been a significant cause of death worldwide. The Enhanced intracellular survival (EIS) protein of the bacteria is an acetyltransferase that multiacetylates aminoglycoside antibiotics, preventing them from binding to the bacterial ribosome. To overcome the EIS-mediated antibiotics resistance of M.tb., we compiled 888 alkaloids and derivatives from five different databases and virtually screened them against the EIS receptor. The compound library was filtered down to 87 compounds, which underwent additional analysis and filtration. Moreover, the top 15 most prominent phytocompounds were obtained after the drug-likeness prediction and ADMET screening. Out of 15, nine compounds confirmed the maximum number of hydrogen bond interactions and reliable binding energies during molecular docking. Additionally, the Molecular dynamics (MD) simulation of nine compounds showed the three most stable complexes, further verified by re-docking with mutated protein. The density functional theory (DFT) calculation was performed to identify the HOMO-LUMO energy gaps of the selected three potential compounds. Finally, our selected top lead compounds i.e., Alkaloid AQC2 (PubChem85634496), Nobilisitine A (ChEbi68116), and N-methylcheilanthifoline (ChEbi140673) demonstrated more favourable outcomes when compared with reference compounds (i.e., 39b and 2i) in all parameters used in this study. Therefore, we anticipate that our findings will help to explore and develop natural compound therapy against multi and extensively drug-resistant strains of M.tb.Communicated by Ramaswamy H. Sarma.
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    PlantPepDB: A manually curated plant peptide database
    (Springer Nature Publishing AG, 2020) Das, Durdam; Jaiswal, Mohini; Khan, Fatima Nazish; Ahamad, Shahzaib; Kumar, Shailesh
    Plants produce an array of peptides as part of their innate defense mechanism against pathogens. The potential use of these peptides for various therapeutic purposes is increasing per diem. In order to excel in this research, the community requires web repositories that provide reliable and accurate information about these phyto-peptides. This work is an attempt to bridge the gaps in plant-based peptide research. PlantPepDB is a manually curated database that consists of 3848 plant-derived peptides among which 2821 are experimentally validated at the protein level, 458 have experimental evidence at the transcript level, 530 are predicted and only 39 peptides are inferred from homology. Incorporation of physicochemical properties and tertiary structure into PlantPepDB will help the users to study the therapeutic potential of a peptide, thus, debuts as a powerful resource for therapeutic research. Different options like Simple, Advanced, PhysicoChem and AA composition search along with browsing utilities are provided in the database for the users to execute dynamic search and retrieve the desired data. Interestingly, many peptides that were considered to possess only a single property were found to exhibit multiple properties after careful curation and merging the duplicate data that was collected from published literature and already available databases. Overall, PlantPepDB is the first database comprising detailed analysis and comprehensive information of phyto-peptides from a broad functional range which will be useful for peptide-based applied research. PlantPepDB is freely available at http://www.nipgr.ac.in/PlantPepDB/.