In-vitro screening and docking study of fosinopril and its analogs: 2nd International Conference on Biomedical and Pharmaceutical Engineering, ICBPE 2009

S. Kini, J. Chaudhary, S. Arora, BioMed Central - The Open Access Publisher; simpleware

Research output: Contribution to conferencePaper

Abstract

Hypertension is the most common cardiovascular disease. The prevalence of hypertension increases with advancing age; for example, about 50% of people between the ages of 60 and 69 years old have hypertension, and the prevalence is further increased beyond age of 70. Many angiotensin converting enzyme (ACE) inhibitors are known to be useful in the treatment of hypertension. The search for ACE inhibitors that lacked the sulfhydryl group also leads to the investigation of phosphorus containing compounds. The phosphinic acid is capable of binding to ACE in a manner similar to enalapril. The interaction of the zinc atom with the phosphinic acid is similar that is seen with sulfhydryl groups. The purpose of study is to design some derivatives of ACE Inhibitors like fosinopril, evaluate its invitro activity and carry out its docking studies to find the derivative with highest potency. Six analogs of fosinopril were given as gift samples by a pharmaceutical industry. The method of invitro study relies on spectrophotometric determination of hippuric acid, based on colorimetric reaction of hippuric acid with benzene sulfonyl chloride. Analog A2 was found to possess highest activity (minimum IC50 value) followed by Fosinopril, A1, A4, A3, A5, and A6 respectively. GRIP batch docking study for all six compounds was carried out by using crystal structure of ACE as receptor, to screen them based on the dock score using the software vLife MDS 3.0. Analog A2 was found to have minimum dock score ( binding with the receptor by minimum energy) indicating highest activity. ©2009 IEEE.
Original languageEnglish
DOIs
Publication statusPublished - 2009

Fingerprint

Fosinopril
Biomedical Engineering
Phosphinic Acids
Angiotensin-Converting Enzyme Inhibitors
Hypertension
Peptidyl-Dipeptidase A
varespladib methyl
Pharmaceutical Preparations
Phosphorus Compounds
Gift Giving
Enalapril
Drug Industry
Benzene
Inhibitory Concentration 50
Zinc
Cardiovascular Diseases
Software
In Vitro Techniques

Cite this

@conference{b96914c9739c4caca477557f352cec71,
title = "In-vitro screening and docking study of fosinopril and its analogs: 2nd International Conference on Biomedical and Pharmaceutical Engineering, ICBPE 2009",
abstract = "Hypertension is the most common cardiovascular disease. The prevalence of hypertension increases with advancing age; for example, about 50{\%} of people between the ages of 60 and 69 years old have hypertension, and the prevalence is further increased beyond age of 70. Many angiotensin converting enzyme (ACE) inhibitors are known to be useful in the treatment of hypertension. The search for ACE inhibitors that lacked the sulfhydryl group also leads to the investigation of phosphorus containing compounds. The phosphinic acid is capable of binding to ACE in a manner similar to enalapril. The interaction of the zinc atom with the phosphinic acid is similar that is seen with sulfhydryl groups. The purpose of study is to design some derivatives of ACE Inhibitors like fosinopril, evaluate its invitro activity and carry out its docking studies to find the derivative with highest potency. Six analogs of fosinopril were given as gift samples by a pharmaceutical industry. The method of invitro study relies on spectrophotometric determination of hippuric acid, based on colorimetric reaction of hippuric acid with benzene sulfonyl chloride. Analog A2 was found to possess highest activity (minimum IC50 value) followed by Fosinopril, A1, A4, A3, A5, and A6 respectively. GRIP batch docking study for all six compounds was carried out by using crystal structure of ACE as receptor, to screen them based on the dock score using the software vLife MDS 3.0. Analog A2 was found to have minimum dock score ( binding with the receptor by minimum energy) indicating highest activity. {\circledC}2009 IEEE.",
author = "S. Kini and J. Chaudhary and S. Arora and simpleware, {BioMed Central - The Open Access Publisher;}",
note = "Conference code: 79720 Export Date: 10 November 2017 Correspondence Address: Kini, S.; Manipal College of Pharmaceutical Sciences, Manipal, India References: Jackson, E.K., Drugs acting on Renin Angiotensin System (2005) Goodman Gilman's Pharmacological Bases of Therapeutics, 11, pp. 808-809; ACE Inhibitors, Health Ivillage, , http://heart.health.ivillge.com/bloodpressure/aceinhibitors2.cfm; Fosinopril- Wikipedia, the Free Encyclopedia, , http://en.wikipedia.org/wiki/Fosinopril; Harrold, M., Angiotensin Converting Enzyme Inhibitors (2008) Foye's Principles of Medicinal Chemistry, 6, pp. 746-747; Serra, C.P., Cortis, S.F., Lombardi, J.A., De Oliveira, B., Validation of a colorimetric assay for the in-vitro screening of ACE inhibitors (2005) Phytomedicine, 6-7, pp. 424-432; Li, G.H., Liu, H., Shi, Y.H., Le, G.W., Direct spectrophotometric measurement of ACE inhibitors activity for screening bioactive peptides (2005) Journal Pharm Biomed Analysis, 37 (2), pp. 219-224; Life MDS 3.0 Documentation, Tutorial:Biopredicta, p. 1",
year = "2009",
doi = "10.1109/ICBPE.2009.5384099",
language = "English",

}

In-vitro screening and docking study of fosinopril and its analogs : 2nd International Conference on Biomedical and Pharmaceutical Engineering, ICBPE 2009. / Kini, S.; Chaudhary, J.; Arora, S.; simpleware, BioMed Central - The Open Access Publisher;.

2009.

Research output: Contribution to conferencePaper

TY - CONF

T1 - In-vitro screening and docking study of fosinopril and its analogs

T2 - 2nd International Conference on Biomedical and Pharmaceutical Engineering, ICBPE 2009

AU - Kini, S.

AU - Chaudhary, J.

AU - Arora, S.

AU - simpleware, BioMed Central - The Open Access Publisher;

N1 - Conference code: 79720 Export Date: 10 November 2017 Correspondence Address: Kini, S.; Manipal College of Pharmaceutical Sciences, Manipal, India References: Jackson, E.K., Drugs acting on Renin Angiotensin System (2005) Goodman Gilman's Pharmacological Bases of Therapeutics, 11, pp. 808-809; ACE Inhibitors, Health Ivillage, , http://heart.health.ivillge.com/bloodpressure/aceinhibitors2.cfm; Fosinopril- Wikipedia, the Free Encyclopedia, , http://en.wikipedia.org/wiki/Fosinopril; Harrold, M., Angiotensin Converting Enzyme Inhibitors (2008) Foye's Principles of Medicinal Chemistry, 6, pp. 746-747; Serra, C.P., Cortis, S.F., Lombardi, J.A., De Oliveira, B., Validation of a colorimetric assay for the in-vitro screening of ACE inhibitors (2005) Phytomedicine, 6-7, pp. 424-432; Li, G.H., Liu, H., Shi, Y.H., Le, G.W., Direct spectrophotometric measurement of ACE inhibitors activity for screening bioactive peptides (2005) Journal Pharm Biomed Analysis, 37 (2), pp. 219-224; Life MDS 3.0 Documentation, Tutorial:Biopredicta, p. 1

PY - 2009

Y1 - 2009

N2 - Hypertension is the most common cardiovascular disease. The prevalence of hypertension increases with advancing age; for example, about 50% of people between the ages of 60 and 69 years old have hypertension, and the prevalence is further increased beyond age of 70. Many angiotensin converting enzyme (ACE) inhibitors are known to be useful in the treatment of hypertension. The search for ACE inhibitors that lacked the sulfhydryl group also leads to the investigation of phosphorus containing compounds. The phosphinic acid is capable of binding to ACE in a manner similar to enalapril. The interaction of the zinc atom with the phosphinic acid is similar that is seen with sulfhydryl groups. The purpose of study is to design some derivatives of ACE Inhibitors like fosinopril, evaluate its invitro activity and carry out its docking studies to find the derivative with highest potency. Six analogs of fosinopril were given as gift samples by a pharmaceutical industry. The method of invitro study relies on spectrophotometric determination of hippuric acid, based on colorimetric reaction of hippuric acid with benzene sulfonyl chloride. Analog A2 was found to possess highest activity (minimum IC50 value) followed by Fosinopril, A1, A4, A3, A5, and A6 respectively. GRIP batch docking study for all six compounds was carried out by using crystal structure of ACE as receptor, to screen them based on the dock score using the software vLife MDS 3.0. Analog A2 was found to have minimum dock score ( binding with the receptor by minimum energy) indicating highest activity. ©2009 IEEE.

AB - Hypertension is the most common cardiovascular disease. The prevalence of hypertension increases with advancing age; for example, about 50% of people between the ages of 60 and 69 years old have hypertension, and the prevalence is further increased beyond age of 70. Many angiotensin converting enzyme (ACE) inhibitors are known to be useful in the treatment of hypertension. The search for ACE inhibitors that lacked the sulfhydryl group also leads to the investigation of phosphorus containing compounds. The phosphinic acid is capable of binding to ACE in a manner similar to enalapril. The interaction of the zinc atom with the phosphinic acid is similar that is seen with sulfhydryl groups. The purpose of study is to design some derivatives of ACE Inhibitors like fosinopril, evaluate its invitro activity and carry out its docking studies to find the derivative with highest potency. Six analogs of fosinopril were given as gift samples by a pharmaceutical industry. The method of invitro study relies on spectrophotometric determination of hippuric acid, based on colorimetric reaction of hippuric acid with benzene sulfonyl chloride. Analog A2 was found to possess highest activity (minimum IC50 value) followed by Fosinopril, A1, A4, A3, A5, and A6 respectively. GRIP batch docking study for all six compounds was carried out by using crystal structure of ACE as receptor, to screen them based on the dock score using the software vLife MDS 3.0. Analog A2 was found to have minimum dock score ( binding with the receptor by minimum energy) indicating highest activity. ©2009 IEEE.

U2 - 10.1109/ICBPE.2009.5384099

DO - 10.1109/ICBPE.2009.5384099

M3 - Paper

ER -