In silico and molecular docking studies of black pepper phyto-constituents against emrd efflux pump of E. coli
By: Dongre, Prerana
.
Contributor(s): Bhambar, Rajendra.
Publisher: Karnataka Association of Pharmaceutical Teachers of India (APTI) 2022Edition: Vol.56(1), Jan-Mar.Description: 199-206p.Subject(s): PHARMACOGNOSYOnline resources: Click here
In:
Indian journal of pharmaceutical education and researchSummary: Multidrug resistance (MDR) bacterial infection is the next pandemic waiting behind the
COVID-19 with annual mortality rate 700000 worldwide. Among the MDR bacteria,
Escherichia coli,
Staphylococcus aureus,
Klebsiella pneumoniae,
Acinetobacter
baumannii,
Pseudomonas aeruginosa,
Enterococcus faecium and
Enterococcus faecalis
are showing average resistance of 50 to 80% to ampicillin, amoxicillin, third-generation
cephalosporin’s and fluoroquinolone and even to combinations antibiotics such as
amoxicillin-clavulanic acid. To make the antibiotic resistance issue worst, pharmaceutical
industry is reluctant to invest in research and development of new antibiotic typically
due to low returns on investment. Accordingly, use of combination of two or more
antibiotics or use of the antibiotic adjuvants are only available ways in combatting the
ever growing Multidrug resistance (MDR) in bacteria. The present paper is designed to
analyze the synergistic potential of black pepper phyto-constituents as the amoxicillin
adjuvants in comparison with isolated piperine against the MDR
E. coli. using
in-silico
molecular docking. The result indicates that binding energy (Kcal/mol) and torsion free
energy (Kcal/mol) of piperine (-6.23, +0.89), beta caryophyllene (-6.36, +0.00), beta
selinene (-6.93, +0.30), beta-Thujene (-5.42, +0.30) is less for the emrD efflux pump as
compared to amoxicillin (-5.85, +2.93) respectively indicating strong inhibition for EmrD
of MDR
E-coli than amoxicillin. The results are also indicating that black pepper extract
containing all aforementioned phyto-constituents has synergistic effect in comparison
with isolated piperine against the MDR
E. coli. ADMET of these phyto-constituents also
indicates their safety profile in combination with amoxicillin.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
|
School of Pharmacy Archieval Section | Not for loan | 2022-1717 |
Multidrug resistance (MDR) bacterial infection is the next pandemic waiting behind the
COVID-19 with annual mortality rate 700000 worldwide. Among the MDR bacteria,
Escherichia coli,
Staphylococcus aureus,
Klebsiella pneumoniae,
Acinetobacter
baumannii,
Pseudomonas aeruginosa,
Enterococcus faecium and
Enterococcus faecalis
are showing average resistance of 50 to 80% to ampicillin, amoxicillin, third-generation
cephalosporin’s and fluoroquinolone and even to combinations antibiotics such as
amoxicillin-clavulanic acid. To make the antibiotic resistance issue worst, pharmaceutical
industry is reluctant to invest in research and development of new antibiotic typically
due to low returns on investment. Accordingly, use of combination of two or more
antibiotics or use of the antibiotic adjuvants are only available ways in combatting the
ever growing Multidrug resistance (MDR) in bacteria. The present paper is designed to
analyze the synergistic potential of black pepper phyto-constituents as the amoxicillin
adjuvants in comparison with isolated piperine against the MDR
E. coli. using
in-silico
molecular docking. The result indicates that binding energy (Kcal/mol) and torsion free
energy (Kcal/mol) of piperine (-6.23, +0.89), beta caryophyllene (-6.36, +0.00), beta
selinene (-6.93, +0.30), beta-Thujene (-5.42, +0.30) is less for the emrD efflux pump as
compared to amoxicillin (-5.85, +2.93) respectively indicating strong inhibition for EmrD
of MDR
E-coli than amoxicillin. The results are also indicating that black pepper extract
containing all aforementioned phyto-constituents has synergistic effect in comparison
with isolated piperine against the MDR
E. coli. ADMET of these phyto-constituents also
indicates their safety profile in combination with amoxicillin.
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