@article {43931,
	title = {Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an australian marine sponge plakortis lita},
	journal = {Journal of biomolecular Structure \& Dynamics},
	volume = {35},
	year = {2017},
	month = {AUG},
	pages = {2407-2429},
	type = {Article},
	abstract = {In this work, an attempt was made to propose new leads based on the natural scaffold Thiaplakortone-A active against malaria. The 2D QSAR studies suggested that three descriptors correlate with the anti-malarial activity with an R2 value of 0.814. Robustness, reliability and predictive power of the model were tested by internal validation, external validation, Y-scrambling and Applicability domain analysis. HQSAR studies were carried out as an additional tool to find the sub-structural fingerprints. The CoMFA and CoMSIA models gave Q2 values of 0.813 and 0.647, and R2ncv values of 0.994 and 0.984, respectively. Using the 2D-QSAR equation, the activity values of the seven modified compounds were calculated and it was found that three molecules showed good anti-malarial activity. Molecular docking of the 42 Thiaplakortone-A derivatives with P. falciparum calcium-dependent protein kinase 1 (PfCDPK1) was carried out to find out protein-ligand interactions. Data mining of the bioassay dataset AID: 504850 using the classifier based on Random Forest (RF) of Weka suggested that all of the eight molecules selected and three out of the seven virtual molecules were anti-malarial active. Both the virtual molecules and drug molecules were docked with CYP3A4, indicating that the virtual molecules could metabolize easily. Toxicity studies using Osiris shows that three molecules showed no toxic characters.},
	doi = {10.1080/07391102.2016.1220870},
	author = {Lilly, Aswathy and Jisha, R. S. and Masand, Vijay H. and Gajbhiye, Jayant M. and Shibi, Indira G.}
}
@article {44441,
	title = {cRGD functionalized nanocarriers for targeted delivery of bioactives},
	journal = {Journal of Drug Targeting},
	volume = {27},
	year = {2019},
	month = {FEB},
	pages = {111-124},
	type = {Article},
	abstract = {<p>The integrins αvβ3 play a very imperative role in angiogenesis and are overexpressed in endothelial cells of the tumor. Recent years have witnessed huge exploration in the field of αvβ3 integrin-mediated bioactive targeting for treatment of cancer. In these studies, the cRGD peptide has been employed extensively owing to their binding capacity to the αvβ3 integrin. Principally, RGD-based approaches comprise of antagonist molecules of the RGD sequence, drug-RGD conjugates, and most importantly tethering of the nanocarrier surface with the RGD peptide as targeting ligand. Targeting tumor vasculature or cells via cRGD conjugated nanocarriers have emerged as a promising technique for delivering chemotherapeutic drugs and imaging agents for cancer theranostics. In this review, primary emphasis has been given on the application of cRGD-anchored nanocarriers for targeted delivery of drugs, imaging agents, etc. for tumor therapy.</p>
},
	keywords = {alpha(v)beta(3) integrin receptors, cancer, cRGD, nanocarriers, targeting},
	issn = {1061-186X},
	doi = {10.1080/1061186X.2018.1473409},
	author = {Gajbhiye, Kavita Rai and Gajbhiye, Virendra and Siddiqui, Imtiaz A. and Gajbhiye, Jayant M.}
}
@article {48948,
	title = {Copper-mediated [3+2] oxidative cyclization of oxime acetate and its utility in the formal synthesis of fentiazac},
	journal = {Organic and biomolecular chemistry},
	volume = {22},
	year = {2024},
	month = {JAN },
	pages = {521-528},
	type = {Article},
	abstract = {<p>A new protocol for the direct synthesis of 2-aminothiazole has been developed from oxime acetate and readily available sodium thiocyanate using a copper catalyst. The present transformation has good functional group tolerance. Various thiazoles were smoothly synthesized in good to excellent yields. The applicability of the present method has been extended to the formal synthesis of the non-steroidal and anti-inflammatory drug, fentiazac via the Sandmeyer reaction and Suzuki coupling. The direct synthesis of 2-aminothiazole has been developed from oxime acetate using a copper catalyst. The applicability of the present method is used in the formal synthesis of fentiazac.</p>
},
	keywords = {Biological evaluation, C-H functionalization, Vinylazides},
	issn = {1477-0520},
	doi = {10.1039/d3ob01882b},
	author = {Jadhao, Nitin L. and Musale, Harish B. and Gajbhiye, Jayant M. and Humne, Vivek T.}
}
