A validation of the approach An ab initio molecular dynamics ...A validation of the approach Harsh...
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An ab initio molecular dynamics method for cocrystal prediction: A validation of the approach Harsh Barua a , Anilkumar Gunnam b , Balvant Yadav a , Ashwini Nangia b , and Nalini Shastri* a *Corresponding author a Solid State Pharmaceutical Research Group (SSPRG), Department of Pharmaceutics, National Institute of Pharmaceutical Education and Research (NIPER), Hyderabad 500037, India Tel. +91-040-23423749 14 Fax. +91-040-23073751 15 E-mail: [email protected], [email protected] b School of Chemistry, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Central University P.O., Hyderabad 500 046, India Electronic Supporting Information Electronic Supplementary Material (ESI) for CrystEngComm. This journal is © The Royal Society of Chemistry 2019
Transcript of A validation of the approach An ab initio molecular dynamics ...A validation of the approach Harsh...
An ab initio molecular dynamics method for cocrystal prediction:
A validation of the approach
Harsh Baruaa, Anilkumar Gunnamb, Balvant Yadava, Ashwini Nangiab, and Nalini Shastri*a
*Corresponding author
a Solid State Pharmaceutical Research Group (SSPRG), Department of Pharmaceutics,
National Institute of Pharmaceutical Education and Research (NIPER), Hyderabad 500037,
India
Tel. +91-040-23423749 14
Fax. +91-040-23073751 15
E-mail: [email protected], [email protected]
b School of Chemistry, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Central
University P.O., Hyderabad 500 046, India
Electronic Supporting Information
Electronic Supplementary Material (ESI) for CrystEngComm.This journal is © The Royal Society of Chemistry 2019
Benzamide
Physical mixture
Cocrystal
Nitrofurantoin
%T
1777.01
3363.68
3368.7 1778
3475.641744
Carbonyl stretching
Carbonyl stretching
Carbonyl stretching
Amide stretching
Amide stretching
Amide stretching
Figure S1: Infrared spectrum overlay for nitrofurantoin-benzamide cocrystal
Isonicotinamide
Physical mixture
Cocrystal
Nitrofurantoin
%T
1803
3434.30
18043372
18123410.37Carbonyl stretching
Carbonyl stretching
Carbonyl stretching
Amide stretching
Amide stretching
Amide stretching
Figure S2: Infrared spectrum overlay for nitrofurantoin-isonicotinamide cocrystal
Ferulic acid
Physical mixture
Cocrystal
Nitrofurantoin
%T
1803.77
1777.01
1800.63434.30
1778.01
3444.80
1826.87
1780.01
3434.30
Carbonyl stretching
Hydroxyl stretching
Carbonyl stretching Hydroxyl
stretching
Hydroxyl stretching
Carbonyl stretching
Figure S3: Infrared spectrum overlay for nitrofurantoin-ferulic acid cocrystal
Salicylamide
Physical mixture
Cocrystal
Nitrofurantoin
3276
16722
32801673.43
1736.87
3395
%T
Imide stretching
Imide stretching
Imide stretching Carbonyl stretching
Carbonyl stretching
Carbonyl stretching
Figure S4: Infrared spectrum overlay for nitrofurantoin-salicylamide cocrystal
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-benzoic acid system
Benzoic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-caffeine system
Caffeine
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-chrysin system
Chrysin
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin- 2,4-dihydroxy benzoic acid system
2,4-Dihydroxy benzoic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-fumaric acid system
Fumaric acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-glutaric acid system
Glutaric acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-nicotinic acid system
Nicotinic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-isonicotinic acid system
Isonicotinic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-malic acid system
Malic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-maleic acid system
Maleic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-malonic acid system
Malonic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-quercetin system
Quercetin
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-sebacic acid system
Sebacic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-succinic acid system
Succinic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-syringic acid system
Syringic acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin-tartaric acid system
Tartaric acid
Inte
nsity
2Ɵ
Nitrofurantoin
Nitrofurantoin- p-coumaric acid system
p-coumaric acid
Figure S5: Powder X-ray diffraction overlay for generated cogrinded samples with nitrofurantoin and respective coformer
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