In silico study on Penicillin derivatives and Cephalosporins for upper respiratory tract bacterial pathogens

Kumar, K. Ashok; Anitha, P.; Sivasakthi, V.; Bag, Susmita; Lavanya, P.; Anbarasu, Anand; Ramaiah, Sudha

doi:10.1007/s13205-013-0147-z

Cited by 19 publications

(18 citation statements)

References 49 publications

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“…The lower docking score was the better stability level between ligand and receptor so the stronger bonds will be formed. The negative value of binding energy change (ΔG) reveals that the binding process is spontaneous it could fit well in the binding pocket receptor forming most stable drug receptor energetically [26]. Larger the negative value of binding energy, greater the chemical be accepted as a drug [27].…”

Section: Resultsmentioning

confidence: 99%

In Vitro and in Silico Antibacterial Activity of 1.5-BIS (3’-Ethoxy-4’-Hydroxyphenyl)-1-4-Pentadiene-3-One

Purwanggana

Mumpuni

Mulatsari

2018

Int J Pharm Pharm Sci

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Objective: The main objective of this research were screened in vitro and in silico of 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one as potential antibacterial agents. Methods:The in vitro antibacterial study was carried against Staphylococcus aureus, Staphylococcus epidermidis (gram positive) and Escherichia coli, Salmonella thypi (gram negative) using broth dilution method to determine Minimum Inhibitory Concentration (MIC), disc diffusion method to determine the diameter of inhibition zone. In silico antibacterial study was carried using computational software Protein-Ligand ANT System (PLANTS), computational docking was carried using receptor with Protein Data Bank (PDB) file 3MZD. The structures were optimized prior docking using YASARA, and MarvinSketch. The results of antibacterial testing were compared to two positive control drugs i. e amoxicillin and cefadroxil. Results:In vitro evaluation showed that 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has a better antibacterial activity than amoxicillin and cefadroxil with a Minimum Inhibitory Concentration (MIC) of 0.15 ppm and diameter of inhibition zone of 11.27±0.31, 11.35±0.39, 11.25±0.33, and 11.05±0.45 mm in Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, and Salmonella thypi, respectively. These results in line with in silico evaluation that showed 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one has more negative docking score than amoxicillin, cefadroxil, and cloxacillin acyl as a native ligand on the 3MZD receptor. Conclusion:This results obtained in this research work were 1,5-bis (3'-ethoxy-4'-hydroxyphenyl)-1,4-pentadiene-3-one compound potential as an antibacterial agent.

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Section: Resultsmentioning

confidence: 99%

In Vitro and in Silico Antibacterial Activity of 1.5-BIS (3’-Ethoxy-4’-Hydroxyphenyl)-1-4-Pentadiene-3-One

Purwanggana

Mumpuni

Mulatsari

2018

Int J Pharm Pharm Sci

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“…Thus, greater the energy released on the binding of a ligand to the protein, greater will be the susceptibility of the ligand to associate with that protein that is it supports the fitting of the drug to the target molecules. The negative value of binding energy change (ΔG) reveals that the binding process is spontaneous it can fit well in the receptor cavity forming most stable drug receptor energetically [22]. Larger the negative value of binding energy, greater the chemical be accepted as a drug [12].…”

Section: H Nmrmentioning

confidence: 99%

“…In severe cases, it may cause mucoepidermoid carcinoma and malignancies like prostate cancer. Based on the literature survey [22,32] The green and grey colour represent the amino acids involved in(H)hydrogen bonding and(V) van der Waals are interaction types M and S are Main chain and the Sidechain.…”

Section: Pdb 3d2y Is a Proteinmentioning

confidence: 99%

In Vitro and in Silico Antimicrobial Study of Stannane of Pyridoxal 5-Phosphate

Aniyery

Gupta

Singh

et al. 2017

Int J Pharm Pharm Sci

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Objective: The main objective of this research work is to synthesize a novel stannane of pyridoxal 5-phosphateand to study its antibacterial property. Methods:Conventional method was used to synthesize the stannane of pyridoxal 5-phosphateand its characterization was carried using UV-visible and 1Results: It was observed that the stannane of pyridoxal 5-phosphateinhibited bacterial growth of Staphylococcus aureus (gram positive) and Escherichia coli 1610 (gram negative) in vitro antibacterial study. The complex has shown good docking results on almost all the receptors, with interaction supporting the fitting of the drug to the target molecules. The novel complex has shown good antibacterial activity (theoretically) in insilico studies. It was found to having a good potency to efficiently inhibit the microbes Burkholderia pseudomallei, Human cytomegalovirus, Yersinia enterocolitica and Escherichia coli, based on the interaction profile. The synthesized stannane was found to be effective in halting the undesirable effects of selected PDB files.H NMR. The antibacterial study was carried against, Staphylococcus aureus (gram positive) and Escherichia coli 1610(gram negative) using well diffusion method. In silico antimicrobial was carried out using computational software iGemDock v2.1 tool.(Graphical Drug Design system for Docking, Screening, and Post-analysis), computational docking was carried out using different PDB (Protein Data Bank) files (2I42, 3EOO, 3D2U and 3D2Y). The structure was optimized prior docking using Gaussian software, and the method followed was Energy (Ground state) Hartree-Fork. Conclusion:On the basis of the above findings in the present research work, the novel complex was found to be a good antimicrobial agent and our future studies will aim design of novel selective and potent inhibitors. Further in vitro studies of this compound against these bacteria will lead to a new pathway to a novel antibacterial drug discovery.

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“…Based on the literature survey 19,20 the interactions and fitness scores of the complex suggest that this compound can act as an antimicrobial drug against Human cytomegalovirus.…”

Section: Pdb 3d2y Is a Protein Data Bank File For Complex Of The N-acmentioning

confidence: 99%

“…Five of the six Yops have catalytic activities which are essential for their pathogenic functions. Based on the literature survey 19,20 the interactions and fitness scores of the complex suggest that this compound can act as an antimicrobial drug against Yersinia enterocolitica. Thus, it could a potent antibacterial agent for this microbe.…”

Section: Pdb 2i42 Is Crystal Structure Of Yersinia Protein Tyrosine Pmentioning

confidence: 99%

Untitled

2017

IJPSR

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ABSTRACT:In this research work, a well established method was used to synthesize of stannane of 2, 4-hexadienoic acid and its characterization was carried using ultraviolet (UV)-visible and 1 H NMR (nuclear magnetic resonance). Our research aimed at developing a potent multitarget drug which could act as antibacterial agent and also peroxisome proliferator-activated receptor gamma (PPAR γ) agonists that is having the potential to activate the PPAR γ. In vitro antibacterial study was carried out against, Staphylococcus aureus (gram positive) and Escherichia coli 1610 (gram negative) using 'well diffusion method'. It was followed by in silico docking studies, using computational software iGemDock v2.1 tool and its effect on glycemic and lipid parameter was also studied. Pharmacokinetic properties were studied using pkCSM software developed by the University of Cambridge. Drug likeness study and all the specifications were tested with the help of Molinspiration Molecule Viewer software available online. It was observed that the stannane of 2, 4-hexadienoic acid inhibited the bacterial growth of Staphylococcus aureus (gram positive) and Escherichia coli 1610 (gram negative). The complex has shown good docking results on almost all the receptors, with interaction supporting the fitting of the drug to the target molecules. The novel complex has shown good antibacterial activity both in vitro and in in silico studies. It was also found to be a potent PPAR γ agonist. The Organotinsorbate did not contravene the 'Lipinski‫׳‬s rule of five' hence it has the prospective for ultimate development as oral agents.

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In silico study on Penicillin derivatives and Cephalosporins for upper respiratory tract bacterial pathogens

Cited by 19 publications

References 49 publications

In Vitro and in Silico Antibacterial Activity of 1.5-BIS (3’-Ethoxy-4’-Hydroxyphenyl)-1-4-Pentadiene-3-One

In Vitro and in Silico Antibacterial Activity of 1.5-BIS (3’-Ethoxy-4’-Hydroxyphenyl)-1-4-Pentadiene-3-One

In Vitro and in Silico Antimicrobial Study of Stannane of Pyridoxal 5-Phosphate

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