Browsing by Author "Pawar, Smita J."

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    Design and Development of Some Pyrimidine Analogues as an Anthelmintic Agent
    (MRI Publication Pvt. Ltd., 2024-02) Pawar, Smita J.; Dorugade, Rahul; Kale, Amol P.; Zope, Dhanashri
    Anthelmintic drugs are used to treat parasitic infections and acknowledge the challenge in developing effective anthelmintics due to the significant homology between parasites and their hosts. Despite the existence of various anthelmintic drugs in the market, the emergence of drug resistance necessitates the continuous development of new and more efficient drugs to combat parasitic infections. The development of anthelmintic drugs involves a multi-faceted process that aims to create effective treatments against parasitic infections. Pyrimidines have been investigated for their potential anthelmintic activity. Therefore, the present study involves the synthesis of derivatives based on pyrimidine. The series of 4-amino-2-hydroxy-6-substituted phenyl pyrimidine-5-carbonitrile was synthesized by treating substituted benzaldehyde with malononitrile and urea. The synthesized compounds were subsequently screened for their anthelmintic efficacy. The chemical structures were confirmed by infrared (IR) and proton nuclear magnetic resonance (1H-NMR) spectroscopy. The anthelmintic activity was performed on the adult Indian earthworm Pheretima posthuma. In-vitro anthelmintic studies revealed that, among all the screened compounds, compound 1f demonstrated significant or appreciable anthelmintic properties. Molecular docking was conducted on quinol-fumarate reductase to elucidate potential interactions between the newly synthesized pyrimidine derivatives and the specific cavity of the quinol-fumarate reductase enzyme. This analysis aimed to gain insights into the binding interactions and the possible mechanism of action of the synthesized compounds.
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    In-silico Studies of Heterocyclic Benzoxazole Derivatives as an Anticancer Agent: Molecular Docking, 2D and 3D QSAR
    (MRI Publication Pvt. Ltd., 2023-12) Pawar, Smita J.; Zope, Dhanashri; Kale, Amol P.
    In-silico molecular docking studies and QSAR study of benzoxazole derivatives synthesized by Kakkar et al. was done. Comparative studies of docking of 5-flurouracil and 20 compounds revealed presence of considerable interactions which indicates the affinity of newly synthesized compounds for thymidylate synthase. The statistically significant 2D-QSAR models were developed using molecular design suite (VLifeMDS 4.6). The study was performed with 20 compounds (data set) using sphere exclusion (SE) algorithm, random selection and manual selection methods used for the division of the data set into training and test set. Multiple linear regression [MLR] methodology with stepwise (SW) forward-backward variable selection method was used for building the QSAR models. The results of the 2D-QSAR models were further compared with 3D-QSAR models generated by kNN-MFA, (k-Nearest Neighbor Molecular Field Analysis) investigating the substitutional requirements for the favourable anticancer activity against HCT 116 cell line and providing useful information in the characterization and differentiation of their binding sites. The results derived may be useful for further designing of benzoxazole derivatives as anticancer agents prior to synthesis.