@incollection{,
	
					
					
					2EA6D0B71A2BEA35DEFAA126E27C1B64
				,
	author={{Abel KolawoleOyebamiji} and {Ladoke Akintola University of Technology}},
	journal={{Global Journal of Medical Research}},
	journal={{GJMR}}2249-46180975-588810.34257/GJMR,
	address={Cambridge, United States},
	publisher={Global Journals Organisation}182921
}

@incollection{b0,
	
	
		,
	title={{LIG:O (ii) GLN-40, LIG:H (i)2.5 (ii) 1.8 4 -7.1 (i) ALA-106}}
		LIG:O 2.3 3b -7.4 (i) GLN-40
	
	
		,
	booktitle={{LIG: H (ii) THR-109}}
				
	
	,
	note={LIG:O (i) 2.5 (ii) 1.9 5 -6.9 (i) ALA-89, LIG:O (ii) ILE-64, LIG: O (iii) GLU-107, LIG: O (iv}

}

@incollection{b1,
	
	
		,
	title={{(i) MET-38, LIG: H (ii) GLN-40, LIG:H (i) 2.4 (i) 2.3 9 -6.8 (i) THH-109, LIG:N (ii) GLU-107, LIG:H(iii) GLU-107, LIG:H (iv) GLU-107, LIG: O (v) ALA-89, LIG: O (vi) ILE-64 LIG: O (vii) ILE-64, LIG: H (i) 3.0 (ii) 2.9 (iii) 2.1 (iv) 3.4 (v) 3.2 (vi) 3.6 (vii) 2.5 10a -7.4 (i) THR-109}}
		LIG: H (i) 3.3 (ii) 2.1 (iii) 2.7 (iv) 2.0 10b -7.2 (i) THR-88
	
	
		,
	booktitle={{H (i) 2.8 (ii) 2.5 10c -7.2 (i) THR-176, LIG: H (ii) THR-109, LIG: H (iii) GLU-107, LIG:H (iv) GLU-107}}
				,
	editor={
			)Lig:O (ii
			Gly-111
			)Lig:O (iii
			Thr-109
			)Lig:H (iv
			Glu-107
			Lig:H (v) Glu-107
			Lig: N
		}
		LIG: H, (ii) ALA-91, LIG
		
	
	,
	note={LIG: O (ii) THR-109. LIG:H (i) 3.3 (ii) 2.2 13 -6.4 MET-38, LIG:H (i) 2.2 14 -7.0 (i) ASP-6, LIG: H (ii) THR-109, LIG:H (i) 2.4 (ii) 2.5 15 -7.3 (i) GLU-107, LIG:H (ii) THR-109, LIG: N (iii) THR-109, LIG: N (iv) LYS-108, LIG: N (v) LYS-108, LIG: N (i) 2.5 (ii) 2.0 (iii) 2.7 (iv}

}

@incollection{b2,
	
	
		,
	title={{(ii) 2.5 (iii) 2.2 (iv) 2.1 (v) 2.2 (vi) 2.6 (vii) 2.4 (viii) 2.5 (ix) 2.5 (x) 2.5 (xi) 2.8 19a -7.2 (i) ALA-106}}
		LIG: H (viii) GLU-90
	
	
		,
	booktitle={{LIG: O (ii) THR-109, LIG:O (iii) LYS-108, LIG: O (iv) GLU-107, LIG:H (v) GLU-107}}
				,
	editor={
			)Lig:H (ix
			Ala-89
			Lig:H (x) Glu-107
			)Lig:H (xi
			Glu-107
			Lig: H (i) 3.5
		}
		
	
	,
	note={LIG:N (ii) GLU-90,LIG:H (iii) GLU-90. LIG: H (i) 2.3 (ii) 2.8 (iii) 2.0 (iv) 2.9 (v) 2.4 (vi) 2.5 (vii) 2.5 (viii) 2.0}

}

@incollection{b3,
	
	
		,
	title={{(H-amino group of pyrazole ring) and ALA-89/LIG:H (hydrogen of N-H of pyrazole ring). Two H-bonds were observed in docked complex of ligand 10b and receptor; THR-88/LI G: H (H-amino group of pyrazole ring) and ALA-91/LIG:H (hydrogen of N-H of pyrazole ring). For ligand 10c, five H-bonds were observed via THR-176/LIG:H (hydrogen of N-H of carboxamide}}
		,
	author={{
			However
		}}
		GLU-107/LIG:H
	
	
		,
	booktitle={{one H-bond was observed between LYR-47 and LIG:N (amino group of pyrazole ring); whereas two H-bonds for 7b with}}
				
	
	,
	note={GLU-107/LIG:H (H-amino group of pyrazole ring), GLU-107/LIG:H (hydrogen of N-H of pyrazole ring), GLU-107/LIG: O (Carbonyl oxygen of pyrimidinone). Others were ALA-89/LIG: O (Carbonyl oxygen of pyrimidinone. hydrogen of N-H of pyrazole ring), GLU-107/LIG:O (pyrazole-carbonyl oxygen) and ARG-65/LIG:O (pyrazole-carbonyl oxygen}

}

@book{b4,
	
	
		GLU-107/LIG: N
		,
	title={{Also, five H-bonds were recorded for ligand 10d; ARG-65/LIG:O (pyrazole-carbonyl oxygen}}
				
	
	,
	note={GLY-111/LIG:O (pyrazole-carbonyl oxygen. amino group of pyrazole ring}

}

@book{b5,
	
	
		,
	title={{}}
		,
	author={{
			Likewise
		}}
		
	
	,
	note={ligand 12receptor complex presented two H-bonds}

}

@book{b6,
	
	
		THR-109/LIG:O
		,
	title={{THR-109/LIG:H (hydrogen of N-H of pyrazole ring); whereas MET-38 was H-bonded with hydrogen of N-H of pyrazole ring of the ligand 13}}
				
	
	,
	note={with bond distance of 2.2 Å. For ligand 14, two H-bonds were observed in the ligand-receptor complex; ASP-}

}

@incollection{b7,
	
	
		,
	title={{LYS-108/LIG: N (one of N of triazolyl ring) and LYS-108/LIG: N (one of N of triazolyl ring). Moreover, one H-bond was observed for ligand 16-receptor complex viaLYS-47/LIG:O(carboxylic-group) with Hbond distance of 2.4 Å; whereas for ligand 17-receptor complex, six H-bonds were detected. The H-bonds were ALA-89/ LIG:H (hydrogen of N-H of pyrazole ring}}
		GLU-107/LIG:H
	
	
		,
	booktitle={{/LIG:H (hydrogen of N-H of pyrazole ring) with the distance of 2.4 Å and THR-109/LIG:H (hydrogen of N-H of pyrazole ring) with of distance 2.5 Å. Also, for ligand 15, five H-bonds were identified through GLU-107/LIG:H (hydrogen of N-H of pyrazole ring}}
				
		
			First ketonic-group of pyrimidine-dione ring ; Second Ketonic-group of pyrimidinedione ring ; First ketonic-group of pyrimidine-dione ring
		
	
	,
	note={THR-109/LIG: N (N of N-H of pyrazole ring). hydrogen of N-H of pyrazole ring) and THR-109/LIG:N (N of N-H of pyrazole ring}

}

@book{b8,
	
	
		,
	title={{Similarly, for ligand 19a formed six H-bonds with 2N8A}}
		,
	author={{
			Also
		}}
		receptor residues vis- à-vis GLY-93/LIG:N, GLU-90/LIG
		,
	editor={ALA-106/LIG: N, ALA-106/LIG:H, GLU-107/LIG: H, GLU-107/LIG:H, GLU-90/LIG:H, GLY-93/LIG:H. However}
		
			18
		
	
	,
	note={for ligand 19b, eight H-bonds were observed between the ligand and 2N8A residues. These were THR-109/LIG:O, THR-109/LIG:O, LYS-108/LIG:O, GLU-107/LIG:H, GLU-107/LIG:H, GLU-107/LIG:H, ALA-106/LIG:H and GLU-90/LIG: H. Some selected ligandreceptor (2N8A)}

}

@incollection{b9,
	
	
		,
	title={{Design, synthesis, broadspectrum antiproliferative activity, and kinase inhibitory effect of triarlpyazole derivatives possessing arylamides or arylureas moieties}}
		,
	author={{
			GamalEl-Din
		} and {
			MMEl-Gamal
		} and {
			MI
		} and {
			Abdel-Maksoud
		} and {
			MSYoo
		} and {
			KHOh
		} and {
			CH
		}}
		
		
		
		
		
		
	
	
		,
	journal={{Eur J Med}}
		
			119
			
			,
	year={Chem2016}
		
	

}

@incollection{b10,
	
	
		,
	title={{Mechanism-based target dentification and drug discovery in cancer research}}
		,
	author={{
			Gibbsjb
		}}
	
	
		,
	journal={{Science}}
		
			287
			
			,
	year={2000}
		
	

}

@incollection{b11,
	
	
		,
	title={{Influence of Far Infrared Radiation on cytotoxicity of Human Breast Cancer (MCF7) cells: experimental evaluation}}
		,
	author={{
			RavisPanteap
		} and {
			Elenap
		}}
		
	
	
		,
	booktitle={{IWBBIO Proceedings}}
				
			,
	year={2013}
		
	

}

@incollection{b12,
	
	
		,
	title={{Global cancer statistics}}
		,
	author={{
			EtJemala
		}}
	
	
		,
	journal={{AcanJ for}}
		
			61
			2
			
			,
	year={clin2011}
		
	

}

@incollection{b13,
	
	
		,
	title={{Colon cancer and apoptosis}}
		,
	author={{
			Huertas
		} and {
			EJGoulet
		} and {
			EHLivingston
		}}
		
		
	
	
		,
	journal={{Am J}}
		
			191
			
			,
	year={Surg2006}
		
	

}

@incollection{b14,
	
	
		,
	title={{}}
	
	
		,
	journal={{Inca}}
		
			628
			,
	year={2008}
		
		
			INCA -Institutonacional de câncerAções de prevençãoprimáriaesecundária no controle do câncer. Rio de Janeiro
		
	

}

@book{b15,
	
	
		,
	title={{Effects of synbiotic fermentation products on primary chemoprevention in human colon cells}}
		,
	author={{
			Steink
		} and {
			Borowickia
		} and {
			Scharlaud
		} and {
			ScheukSchettlera
		}}
		
		
		
		
			,
	year={JNutrBiochem2012}
			23
			
		
	

}

@incollection{b16,
	
	
		,
	title={{Copper saltcatalyzed formation of a novel series of triazolespirodienone conjugates with potent anticancer activity}}
		,
	author={{
			WangpGul
		} and {
			Zhongq
		} and {
			Dengy
		} and {
			Xiej
		} and {
			Liuf
		} and {
			Xiaof
		} and {
			Zhengs
		} and {
			WanggandCheny
		} and {
			Hel
		}}
		
		
		
		
		
		
		
		
	
	
		,
	journal={{RSC}}
		
			7
			
			,
	year={Adv2017}
		
	

}

@incollection{b17,
	
	
		,
	title={{Colon Cancer Prevention through Probiotics: An Overview}}
		,
	author={{
			KSKumar
		} and {
			Sastryn
		} and {
			MishravPolakih
		}}
		
		
		doi: 10.4172/ 1948-5956.1000329
	
	
		,
	journal={{J Cancer SciTher}}
		
			7
			
			,
	year={2015}
		
	

}

@incollection{b18,
	
	
		,
	title={{Synthesis and preliminary evaluation of new 5-pyrazolinone derivatives as analgesic agents}}
		,
	author={{
			DemirayaksGursoya
		} and {
			Capang
		} and {
			Erolk
		} and {
			Vuralk
		}}
		
		
		
	
	
		,
	journal={{Eur J Med}}
		
			35
			
			,
	year={Chem2000}
		
	

}

@book{b19,
	
	
		,
	title={{Synthesis and antifungal activity of some new 3-hydroxy-2-(1-phenyl-3-aryl-4-pyrazolyl)}}
		,
	author={{
			OPrakash
		} and {
			Kumarr
		} and {
			Parkashv
		} and {
			Prakasho
		} and {
			ParkashvKumarr
		}}
		
		
		
		
		
	

}

@incollection{b20,
	
	
		,
	title={{}}
	
	
		,
	journal={{Eur J Med}}
		
			43
			435
			,
	year={Chem2008}
		
	

}

@incollection{b21,
	
	
		,
	title={{The synthesis and antiviral activity of 4-fluoro-1-beta-Dribofuranosyl-1H-pyrazole-3-carboxamide}}
		,
	author={{
			AshtonCjStorerr
		} and {
			ADBaxter
		} and {
			MMHann
		} and {
			ClpMarr
		} and {
			A MMason
		} and {
			CLMo
		} and {
			PLMyers
		} and {
			SANoble
		} and {
			CRPenn
		} and {
			NGWeir
		} and {
			JMWoods
		} and {
			PLCoe
		}}
		
		
		
		
		
		
		
		
		
		
		
	
	
		,
	journal={{Nucleosides}}
		
			18
			203
			,
	year={Nucleotides1999}
		
	

}

@incollection{b22,
	
	
		,
	title={{Novel 1, 5-Diphenylpyrazole Nonnucleoside HIV-1 reverse transcriptase inhibitors with enhanced activity versus the delavirdine-resistant P236L mutant: Lead identification and SAR of 3-and 4-substituted derivatives}}
		,
	author={{
			Geninmj
		} and {
			CBiles
		} and {
			BJKeiser
		} and {
			SMPoppe
		} and {
			SMSwaney
		} and {
			WGTarpley
		} and {
			Yagiy
		} and {
			DLRomero
		}}
		
		
		
		
		
		
		
	
	
		,
	journal={{J Med}}
		
			43
			5
			
			,
	year={Chem2000}
		
	

}

@incollection{b23,
	
	
		,
	title={{Synthesis and SAR of heteroaryl-phenyl-substituted pyrazole derivatives as highly selective and potent canine COX-2 inhibitors}}
		,
	author={{
			DemelloChengh
		} and {
			Kml
		} and {
			Lij
		} and {
			SMSakya
		} and {
			KAndo
		}}
		
		
		
		
	
	
		,
	journal={{Bioorg Med ChemLett}}
		
			16
			
			,
	year={2006}
		
	

}

@incollection{b24,
	
	
		,
	title={{Synthesis and biological evaluation of some thiazolyl and thiadiazolyl derivatives of 1H-pyrazole as anti-inflammatory antimicrobial agents}}
		,
	author={{
			AABekhit
		} and {
			HmaAshour
		} and {
			YsaGhany
		} and {
			AeaBekhit
		} and {
			Barakaa
		}}
		
		
		
		
	
	
		,
	journal={{Eur J Med}}
		
			43
			
			,
	year={Chem2008}
		
	

}

@book{b25,
	
	
		,
	title={{Synthesis and antihypertensive activity of novel 1-(4-benzyl-1-phthalazinyl)-pyrazolo [3,4-d] pyrimidines}}
		,
	author={{
			SAEi-Feky
		} and {
			AbdEi-Samiizk
		}}
		
		
			,
	year={Pharmazie1996}
			51
			
		
	

}

@incollection{b26,
	
	
		,
	title={{Discovery of FR166124, a novel water-soluble pyrazolo-[1, 5-?] pridine adenosine A 1 receptor antagonist}}
		,
	author={{
			AkahaneaKurodas
		} and {
			Itanih
		} and {
			Nishimuras
		} and {
			Kinoshitat
		} and {
			Tenday
		} and {
			Sakanek
		}}
		
		
		
		
		
	
	
		,
	journal={{Bioorg Med}}
		
			9
			14
			
			,
	year={ChemLett1999}
		
	

}

@book{b27,
	
	
		,
	title={{Antimicrobial activity of amino acid, imidazole, and sulfonamide derivatives of pyrazolo [3,4-d]pyrimidine}}
		,
	author={{
			MGMoustafa
		} and {
			HIZeinab
		} and {
			MASoad
		} and {
			AAAnhar
		}}
		
		
		
		
			,
	year={HeteroatChem2004}
			15
			
		
	

}

@incollection{b28,
	
	
		,
	title={{The design and synthesis of inhiitors of adenosine 5`-monophosphate deaminase}}
		,
	author={{
			SDLindell
		} and {
			BAMoloney
		} and {
			BDHewitt
		} and {
			CGEarnhaw
		} and {
			PJPhilip
		} and {
			JEDancer
		}}
		
		
		
		
		
	
	
		,
	journal={{Bioorg Med}}
		
			9
			
			,
	year={ChemLett1999}
		
	

}

@incollection{b29,
	
	
		,
	title={{Novel pyrazole derivatives with oxa/ thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents}}
		,
	author={{
			NHHend
		} and {
			BAEl-Gazzar Abdel-Rhman
		} and {
			Al-HussainSami
		} and {
			A
		}}
		
		
		
		10.1016/j.bmcl.2016.03.117
		
	
	
		,
	journal={{Bioorganic & Medicinal Chemistry Lett2016}}
		
	

}

@incollection{b30,
	
	
		,
	title={{Inhibitors of cyclic nucleotide phosphodiesterase 3 and 5 as therapeutic agents in hearts in heart failure}}
		,
	author={{
			MovsesianStehlikj
		} and {
			Ma
		}}
		
	
	
		,
	journal={{Expert Opin Invest}}
		
			15
			
			,
	year={Drugs2006}
		
	

}

@incollection{b31,
	
	
		,
	title={{Review: Synthesis & Biological Activity of Benzimidazole Derivatives}}
		,
	author={{
			PandeyasnandRaip
		}}
	
	
		,
	journal={{J SciRes}}
		
			1
			4
			
			,
	year={Phar2012}
		
	

}

@book{b32,
	
	
		,
	title={{Benzimidazole: a versatile chemical entity}}
		,
	author={{
			PCSantosh
		} and {
			Pandeyasn
		} and {
			AKPathak
		}}
		
		
		
			,
	year={IJRAP2011}
			2
			
		
	

}

@incollection{b33,
	
	
		,
	title={{A quantitative approach to biochemical structure-activity relationships}}
		,
	author={{
			Hanschc
		}}
	
	
		,
	journal={{Acc of Chem}}
		
			2
			
			,
	year={Res1969}
		
	

}

@book{b34,
	
	
		,
	title={{Quantitative Drug Design of comprehensive Medicinal Chemistry}}
		,
	author={{
			CARamsden
		}}
		
			,
	year={1990}
			4
			,
	address={Oxford}
		
	

}

@book{b35,
	
	
		,
	author={{
			GEDahl
		} and {
			SalakhutdinovrJaitlyn
		}}
		
		,
	title={{Multitask Neural Networks for QSAR Predictions. arXiv preprint arXiv}}
				
			,
	year={2014}
			1231
		
	

}

@incollection{b36,
	
	
		,
	title={{Studies of antihypertensive activity of 1, 4dihydropyridine derivatives: combinations of DFT-QSAR and docking approaches}}
		,
	author={{
			AKOyebamiji
		} and {
			Semireb
		}}
		
	
	
		,
	journal={{Bulletin of Pharmaceutical}}
		
			6
			3
			
			,
	year={Research2016}
		
	

}

@book{b37,
	
	
		,
	title={{Studies of 1, 4-Dihydropyridine Derivatives for Anti-Breast Cancer (MCF-7) Activities: Combinations of DFT-QSAR and Docking Methods}}
		,
	author={{
			Oyebamijika
		} and {
			Semireb
		}}
		
		
			,
	year={Journal2016}
			,
	address={New York Science}
		
	

}

@book{b38,
	
	
		,
	title={{}}
		10.7537/marsnys09061610
		
			9
			
		
	

}

@incollection{b39,
	
	
		,
	title={{DFT-QSAR model and docking studies of anti liver cancer (HEPG-2) activities of 1, 4-diydropyridine based derivatives}}
		,
	author={{
			AKOyebamiji
		} and {
			Semireb
		}}
		
		doi:10.7537/ marscbj06021610
	
	
		,
	journal={{Cancer}}
		
			6
			2
			
			,
	year={Bio2016}
		
	

}

@incollection{b40,
	
	
		,
	title={{Structure-activity relationships for the toxicity of polychhorinateddibenzofurans: approach through density functional theory-based descriptors}}
		,
	author={{
			SArulmozhiraja
		} and {
			MMorita
		}}
		
	
	
		,
	journal={{Chem}}
		
			17
			
			,
	year={ResToxicol2004}
		
	

}

@incollection{b41,
	
	
		,
	title={{QSARs for congener-specific toxicity of polyhalogenateddibenzo-p-dioxins with DFT and WHIM theory}}
		,
	author={{
			CGu
		} and {
			Jiangx
		} and {
			XHJu
		} and {
			Yangxl
		} and {
			YRBian
		} and {
			Sunc
		}}
		
		
		
		
		
	
	
		,
	journal={{Ecotoxicol EnvironSaf}}
		
			72
			
			,
	year={2009}
		
	

}

@incollection{b42,
	
	
		,
	title={{A DFT-based quantum theoretic QSAR study of aromatic and heterocyclic sulfonamides as carbominc anhydrase inhibitors against isozymeCA-II}}
		,
	author={{
			TurkmenhEroglue
		}}
	
	
		,
	journal={{J. Mol. Graph.Model}}
		
			26
			
			,
	year={2007}
		
	

}

@book{b43,
	
	
		,
	title={{A DFTbased QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris}}
		,
	author={{
			GefZhum
		} and {
			WangxZhur
		} and {
			Zhengx
		}}
		
		
		
			,
	year={Chemosphere2010}
			80
			
		
	

}

@book{b44,
	
	
		,
	title={{Scoring functions for protein-ligand docking. Current Protein Peptide science}}
		,
	author={{
			ANJain
		}}
		
			,
	year={2006}
			7
			
		
	

}

@incollection{b45,
	
	
		,
	title={{A review of protein-small molecule docking methods}}
		,
	author={{
			RDTaylor
		} and {
			PJJewsbury
		} and {
			JWEssex
		}}
		
		
	
	
		,
	journal={{Journal of Computer-Aided Molecular Design}}
		
			16
			
			,
	year={2002}
		
	

}

@incollection{b46,
	
	
		,
	title={{Density functional thermo chemistry. III. The role of exact exchange}}
		,
	author={{
			Beckead
		}}
	
	
		,
	journal={{Jof phy}}
		
			98
			
			,
	year={Chem1993}
		
	

}

@incollection{b47,
	
	
		,
	title={{Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density}}
		,
	author={{
			YangwLeec
		} and {
			RGParr
		}}
		
	
	
		,
	journal={{Phys Rev}}
		
			37
			
			,
	year={B1988}
		
	

}

@incollection{b48,
	
	
		,
	title={{Accurate simulation of optical properties in dyes}}
		,
	author={{
			PerpeteeaJacquemind
		} and {
			AdamocCiofinii
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		,
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