Department Of Pharmaceutical Sciences and Natural Products
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Item Oxazoline/amide derivatives against M. tuberculosis: experimental, biological and computational investigations(Taylor and Francis Ltd., 2023-11-10T00:00:00) Bajpai, Priyanka; Singh, Ankit Kumar; Kandagalla, Shivanada; Chandra, Phool; Kumar Sah, Vimlendu; Kumar, Pradeep; Grishina, Maria; Verma, Om Prakash; Pathak, PrateekTuberculosis (TB) is a treatable contagious disease that continuously kills approximately 2 million people yearly. Different oxazoline/amide derivatives were synthesized, and their anti-tuberculosis activity was performed against different strains of Mtb. This study designed the anti-Mtb compounds based on amide and oxazoline, two different structural moieties. The compounds were further synthesized and characterized by spectral techniques. Their anti-Tb activity was evaluated against strain (M. tuberculosis: H37Rv). Selectivity and binding affinity of all synthesized compounds (2a�2e, 3a�3e) against PanK in Mtb were investigated through molecular docking. Molecular dynamics simulation studies for the promising compounds 2d and 3e were performed for 100 ns. The stability of these complexes was assessed by calculating the root mean square deviation, solvent-accessible surface area, and gyration radius relative to their parent structures. Additionally, free energy of binding calculations were performed. Among all synthesized compounds, 2d and 3e had comparable antitubercular activity against standard drug, validated by their computational and biological study. � 2023 Informa UK Limited, trading as Taylor & Francis Group.Item Phytochemical Profiling and Pharmacological Evaluation of Leaf Extracts of Ruellia tuberosa L.: An In Vitro and In Silico Approach(John Wiley and Sons Inc, 2023-08-04T00:00:00) Sharma, Akanksha; Kumar, Adarsh; Singh, Ankit Kumar; Singh, Harshwardhan; Kumar, K. Jayaram; Kumar, PradeepThe present study was designed to appraise the photoprotective, antioxidant, and antibacterial bioactivities of Ruellia tuberosa leaves extracts (RtPE, RtChl, RtEA, RtAc, RtMe, and RtHMe). The results showed that, RtHMe extracts of R. tuberosa was rich in total phenolic content, i. e., 1.60 mgGAE/g dry extract, while highest total flavonoid content was found in RtAc extract, i. e., 0.40 mgQE/g. RtMe showed effective antioxidant activity (%RSA: 58.16) at the concentration of 120 ?L. RtMe, RtEA and RtHMe exhibited effective in vitro antibacterial activity against Gram-negative bacteria (E. coli). In silico docking studies revealed that paucifloside (?11.743 kcal/mol), indole-3-carboxaldehyde (?7.519 kcal/mol), nuomioside (?7.275 kcal/mol), isocassifolioside (?6.992 kcal/mol) showed best docking score against PDB ID 2EX8 [penicillin binding protein 4 (dacB) from Escherichia coli, complexed with penicillin-G], PDB ID 6CQA (E. coli dihydrofolate reductase protein complexed with inhibitor AMPQD), PDB ID 2Y2I [Penicillin-binding protein 1B in complex with an alkyl boronate (ZA3)] and PDB ID 2OLV (from S. aureus), respectively. Docked phytochemicals also showed good drug likeness properties. � 2023 Wiley-VHCA AG, Zurich, Switzerland.Item In Silico Studies of Indole Derivatives as Antibacterial Agents(Korean Pharmacopuncture Institute, 2023-06-30T00:00:00) Shah, Mridul; Kumar, Adarsh; Singh, Ankit Kumar; Singh, Harshwardhan; Narasimhan, Balasubramanian; Kumar, PradeepObjectives: Molecular docking and QSAR studies of indole derivatives as antibacterial agents. Methods: In this study, we used a multiple linear regressions (MLR) approach to construct a 2D quantitative structure activity relationship of 14 reported indole derivatives. It was performed on the reported antibacterial activity data of 14 compounds based on theoretical chemical descriptors to construct statistical models that link structural properties of indole derivatives to antibacterial activity. We have also performed molecular docking studies of same compounds by using Maestro module of Schrodinger. A set the molecular descriptors like hydrophobic, geometric, electronic and topological characters were calculated to represent the structural features of compounds. The conventional antibiotics sultamicillin and ampicillin were not used in the model development since their structures are different from those of the created compounds. Biological activity data was first translated into pMIC values (i.e. -log MIC) and used as a dependent variable in QSAR investigation. Results: Compounds with high electronic energy and dipole moment were effective antibacterial agents against S. aureus, indole derivatives with lower ?2 values were excellent antibacterial agents against MRSA standard strain, and compounds with lower R value and a high 2?v value were effective antibacterial agents against MRSA isolate. Conclusion: Compounds 12 and 2 showed better binding score against penicillin binding protein 2 and penicillin binding protein 2a respectively. Copyright � Korean Pharmacopuncture InstituteItem A Review of Pyridine and Pyrimidine Derivatives as Anti-MRSA Agents(Bentham Science Publishers, 2022-07-06T00:00:00) Kumar, Adarsh; Singh, Ankit Kumar; Thareja, Suresh; Kumar, PradeepBackground: Methicillin-resistant Staphylococcus aureus (MRSA) is a Gram-positive strain whose resistance against existing antibiotics is a significant concern for researchers across the globe. Gram-positive infections, particularly methicillin-resistant Staphylococcus aureus spreading among S. aureus isolates, increased exponentially from 29% in 2009 to 47% in 2014. Literature reviews revealed that about 13-74% of S. aureus strains are Methicillin-resistant world-wide. Objective: In this article, we have summarized the mechanism of bacterium resistance, molecular targets to treat MRSA, and the activity of reported pyridine and pyrimidine derivatives against methicillin-resistant Staphylococcus aureus. Results: The data collected for this study from online peer-reviewed research articles and the Molecular-docking study of reported anti-MRSA agents performed using the Maestro Module of Schrodinger software. In silico studies showed that some pyridine derivatives have better binding interactions than standard anti-MRSA agents. Conclusion: Molecular docking studies of reported pyridine derivatives resulted in excellent hits for developing novel anti-MRSA agents. Overall, this study will be of immense importance for researchers designing and developing target-based anti-MRSA agents. � 2023 Bentham Science Publishers.