Journal of PharmTechNova
Short Name: JPTN• ISSN: 3139-9258• Peer-Reviewed Open Access
Journal of PharmTechNova (JPTN): Advancing Pharmaceutical Technology and Translational Biomedical Science
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Launching the Journal of PhytoPharmaceutical and Advanced Chemistry
Siddiqui, Falak Arjumand; Khan, Sharuk L.
Inaugural Message from the Editor It is with great pleasure and a strong sense of responsibility that we welcome readers, authors, reviewers, and members of the scientific community to the Journal of PhytoPharmaceutical and Advanced Chemistry (JPPAC). The launch of this journal marks an important milestone in our collective effort to promote rigorous, ethical, and impactful scientific research at the intersection of phytopharmaceutical sciences and advanced chemical research.
Computational Study of Alkaloids Targeting O-GlcNAc Transferase as Antidiabetic Agents
Pardaev Jamshid; Umida Sadikova
O-GlcNAc Transferase (OGT) plays a pivotal role in glucose metabolism and insulin signaling, making it an attractive therapeutic target for the management of diabetes mellitus. In the present study, a comprehensive in silico approach was employed to investigate the inhibitory potential of selected alkaloids against human OGT, with an emphasis on their binding affinity and pharmacokinetic suitability. Molecular docking analysis was performed using AutoDock Vina to elucidate the interaction patterns between the selected compounds and the active site of OGT. The docking results revealed that berberine exhibited the strongest binding affinity (−7.8 kcal/mol), slightly surpassing that of the native ligand (−7.7 kcal/mol), and formed stable hydrogen bonding and hydrophobic interactions with key catalytic residues such as LYS898, ASN838, and PRO559. In contrast, castanospermine and swainsonine showed comparatively weaker binding affinities, attributed to limited interaction networks within the binding pocket. To further assess the drug development potential of the studied compounds, in silico ADMET analysis was carried out using SwissADME and ADMETlab 3.0. Berberine demonstrated favorable physicochemical properties, superior drug-likeness (highest QED score), and acceptable absorption and toxicity profiles compared to the native ligand and other alkaloids. Although potential cytochrome P450 interactions and moderate bioaccumulation were predicted for berberine, its overall pharmacokinetic profile was well balanced. Collectively, the integrated docking and ADMET results highlight berberine as a promising lead alkaloid targeting OGT, warranting further in vitro and in vivo validation for its potential development as an antidiabetic agent.
Drug repurposing of some US FDA-approved drugs using Binding strength Studies for the Treatment of Methicillin-resistant Staphylococcus aureus Infection
Roy, Dibakar
Methicillin-resistant Staphylococcus aureus (MRSA) is a major multidrug-resistant bacterial pathogen responsible for severe infections worldwide. The increasing resistance of MRSA to conventional antibiotics has created an urgent need for new therapeutic strategies. Drug repurposing of US FDA-approved drugs offers a promising approach to identify alternative anti-MRSA agents while reducing the time and cost associated with traditional drug discovery. In this study, computational Binding strength analysis was performed to evaluate the inhibitory potential of selected compounds against important MRSA target enzymes, including thioredoxin reductase 1, proton motive force protein, and penicillin-binding protein 2a (PBP2a). Molecular docking results demonstrated strong interactions between the ligands and the active sites of the selected enzymes. The native ligand NL_3QFB showed the strongest Binding strength toward thioredoxin reductase 1 with a docking score of −12.2 kcal/mol, while the reference drug Auranofin exhibited −7.8 kcal/mol. For the proton motive force protein, NL_9U6O displayed a docking score of −7.4 kcal/mol, comparable to Niclosamide (−7.5 kcal/mol). Similarly, NL_6Q9N showed strong interaction with PBP2a with a docking score of −8.6 kcal/mol, whereas Afamelanotide showed weaker binding (−1.9 kcal/mol). ADMET analysis indicated acceptable physicochemical and pharmacokinetic properties for several compounds. Overall, the findings suggest that the investigated ligands demonstrate promising Binding capability and favorable drug-like properties against MRSA target enzymes. However, further experimental validation is required to confirm their therapeutic potential.
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Journal of PharmTechNova
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