Comprehensive quantum chemical calculations and molecular docking analysis of uracil mustard by first principle

Journal of the Indian Chemical Society - Tập 99 - Trang 100580 - 2022
Vijay Narayan1, Anoop Kumar Pandey2, Apoorva Dwivedi3, Benard Samwel Mwankemwa4, Avantika Maurya5, Ankit Kumar Sharma2, Vijay Singh4
1Maa Azni Mahavidhyala, Jaganpur, Kanpur Dehat, India
2Department of Physics, KS Saket PG College, Ayodhya, India
3Department of Applied Science and Humanities, Seth VishambharNath Institute of Engineering and Technology, Barabanki, India
4Department of Physics, College of Natural and Mathematical Sciences, The University of Dodoma, PO Box 259, Dodoma, Tanzania
5Department of Bioinformatics, Banaras Hindu University, India

Tài liệu tham khảo

Fisher, 1979, Cancer, 44, 847, 10.1002/1097-0142(197909)44:3<847::AID-CNCR2820440309>3.0.CO;2-3

Jacobson, 1947, Bull. North Shore Branch Chicago Med. Soc., 3

Ben-Asher, 1949, Am. J. Med. Sci., 217, 162, 10.1097/00000441-194902000-00007

Bramson, 1995, Mutat. Res., 336, 269, 10.1016/0921-8777(94)00063-C

Frick, 1968, Cancer, 21, 508, 10.1002/1097-0142(196803)21:3<508::AID-CNCR2820210322>3.0.CO;2-R

Weisberger, 1955, J. Am. Med. Assoc., 159, 1704, 10.1001/jama.1955.02960350004002

Mattes, 1986, Nucleic Acids Res., 14, 2971, 10.1093/nar/14.7.2971

Goldacre, 1949, Nature, 163, 667, 10.1038/163667a0

Osborne, 1995, Chem. Res. Toxicol., 8, 316, 10.1021/tx00044a018

Warwick, 1963, Cancer Res., 23, 1315

Brookes, 1961, Biochem. J., 80, 496, 10.1042/bj0800496

Hemminki, 1986, Proc. Am. Assoc. Cancer Res., 27, 83

Broch, 1996, Int. J. Quant. Chem., 60, 1745, 10.1002/(SICI)1097-461X(1996)60:8<1745::AID-QUA3>3.0.CO;2-Y

Wang, 2008, Biochemistry, 47, 7147, 10.1021/bi800375m

Masta, 1994, Nucleic Acids Res., 22, 3880, 10.1093/nar/22.19.3880

Pineda, 2011, Phys. Chem., 115, 2359

Shukla, 2007, Chem. Phys. Lett., 449, 323, 10.1016/j.cplett.2007.10.072

Mahmood, 2021, Energy and Environment science, 14, 90, 10.1039/D0EE02838J

Mahmood, 2021, J. Mater. Chem., 9, 15684, 10.1039/D1TA04742F

Mahmood, 2022, Chem. Eur J., 28, 10.1002/chem.202103712

Mahmood, 2022, J. Mater. Chem., 10, 4170, 10.1039/D1TA09762H

Frisch, 2009

Lee, 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Slater, 1974, vol. 4

Scott, 1996, J. Phys. Chem., 100, 16502, 10.1021/jp960976r

Pulay, 1983, J. Am. Chem. Soc., 105, 7037, 10.1021/ja00362a005

Matta, 2007

Kumar Pandey, 2021, Main Group Chem., 20, 295, 10.3233/MGC-210039

Cremer, 1984, Croat. Chem. Acta, 57, 1259

Bone, 1996, J. Phys. Chem. A, 100, 10892, 10.1021/jp953512m

Parr, 1989

Pearson, 1989, J. Org. Chem., 54, 1423, 10.1021/jo00267a034

Pearson, 1989, J. Org. Chem., 54, 1423, 10.1021/jo00267a034

Krishnakumar, 2003, Indian J. Pure Appl. Phys., 41, 597

Bellamy, 1975

Krishnakumar, 2005, Spectrochim. Acta, A61, 673, 10.1016/j.saa.2004.05.030

Krishnakumar, 2005, Spectrochim. Acta, A61, 2526, 10.1016/j.saa.2004.08.027

Erdogdu, 2010, J. Raman Spectrosc., 41, 820, 10.1002/jrs.2520

Gonohe, 1985, J. Phys. Chem., 89, 3642, 10.1021/j100263a015

James, 2006, J. Raman Spectrosc., 379, 1381, 10.1002/jrs.1554

Akman, 2020, J. Mol. Model., 26, 161, 10.1007/s00894-020-04423-3

Alyar, 2012, Asian J. Chem., 24, 5319

Padrón, 2002, J. Pharm. Pharmaceut. Sci., 5, 258

Lipinski, 1997, Adv. Drug Deliv. Rev., 23, 3, 10.1016/S0169-409X(96)00423-1

Huuskonen, 2000, J. Chem. Inf. Comput. Sci., 40, 947, 10.1021/ci9904261

Tetko, 2001, J. Chem. Inf. Comput. Sci., 41, 1488, 10.1021/ci000392t

Tetko, 2001, J. Chem. Inf. Comput. Sci., 41, 1407, 10.1021/ci010368v

Tetko, 2001, J. Chem. Comp. Sci., 41, 246, 10.1021/ci000393l

Noureddine, 2020, J. King Saud Univ. Sci., 33

Romani, 2020, Biointerface Research in Applied Chemistry, 10, 7295, 10.33263/BRIAC106.72957328

Anil, 2022, J. Mol. Struct., 1257, 10.1016/j.molstruc.2022.132613

Julie, 2021, J. Mol. Liq., 336

Bharathy, 2021, J. Mol. Liq., 340, 10.1016/j.molliq.2021.117271

Jorgensen, 2000, Bioorg. Med. Chem. Lett, 10, 1155, 10.1016/S0960-894X(00)00172-4

Bordwell, 1977, J. Org. Chem., 42, 321, 10.1021/jo00422a032

Bordwell, 1976, J. Org. Chem., 41, 2391, 10.1021/jo00876a009

Hiberty, 1995, J. Am. Chem. Soc., 117, 9875, 10.1021/ja00144a013