Natural epiestriol-16 act as potential lead molecule against prospective molecular targets of multidrug resistant Acinetobacter baumannii-Insight from in silico modelling and in vitro investigations

Skariyachan, Sinosh; Muddebihalkar, Aditi G.; Badrinath, Vaishnavi; Umashankar, Bindu; Eram, Daniya; Uttarkar, Akshay; Niranjan, Vidya

doi:10.1016/j.meegid.2020.104314

Cited by 17 publications

(14 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…An example of such a successful approach was recently published by Skariyachan and co-workers [ 32 ]. They filtered 236 natural compounds from the Super Natural II database for the ADMET properties using the PreADMET and SwissADME websites.…”

Section: Isolation Characterization and Bioassays Of Phytochemicalsmentioning

confidence: 99%

Phytochemicals: A Promising Weapon in the Arsenal against Antibiotic-Resistant Bacteria

et al. 2021

View full text Add to dashboard Cite

The extensive usage of antibiotics and the rapid emergence of antimicrobial-resistant microbes (AMR) are becoming important global public health issues. Many solutions to these problems have been proposed, including developing alternative compounds with antimicrobial activities, managing existing antimicrobials, and rapidly detecting AMR pathogens. Among all of them, employing alternative compounds such as phytochemicals alone or in combination with other antibacterial agents appears to be both an effective and safe strategy for battling against these pathogens. The present review summarizes the scientific evidence on the biochemical, pharmacological, and clinical aspects of phytochemicals used to treat microbial pathogenesis. A wide range of commercial products are currently available on the market. Their well-documented clinical efficacy suggests that phytomedicines are valuable sources of new types of antimicrobial agents for future use. Innovative approaches and methodologies for identifying plant-derived products effective against AMR are also proposed in this review.

show abstract

Section: Isolation Characterization and Bioassays Of Phytochemicalsmentioning

confidence: 99%

Phytochemicals: A Promising Weapon in the Arsenal against Antibiotic-Resistant Bacteria

et al. 2021

View full text Add to dashboard Cite

show abstract

“…A library of 384 phytochemicals (electronic supplementary material, table S2) with potential antiinfection properties was used in this study [9,[34][35][36]39]. The three-dimensional structures of the molecules were retrieved from UniProt database.…”

Section: Natural Compound Ligand Librarymentioning

confidence: 99%

“…The molecular docking results showed that isosakuranetin, aloe-emodin and pinocembrin, with the lowest binding energy (−7.8, −7.7 and 7.5, respectively), are top three ligands to interact with the selected binding pocket of OmpA (table 1). Although the affinity of these compounds for OmpA is lower than AOA-2, but in this regard, they can be served as stronger interacting ligands than episterol (an A. baumannii growth inhibitor with the ability of binding to OmpA [9]). Both isosakuranetin and pinocembrin interact with residues Gln14, Asp15, Leu27, Thr28, Ser30, Glu158 and Trp160 (figure 5).…”

Section: Protein-ligand Interactions and Mechanisms Of Bindingmentioning

confidence: 99%

“…Due to the rapid changes in the genetic constitution of A. baumannii and lack of enough knowledge about resistance mechanisms, no efficient antibiotic against this microorganism has yet been developed by the pharmaceutical industry [5]. This paucity of effective antibiotics has revived scientific interest in finding efficient antimicrobial agents, with the ability to kill, inhibit the growth or inhibit the activity of some essential virulence factors of A. baumannii [6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

“…The adhesion property of OmpA and the function of OmpW in the uptake of nutrients were targeted for the screening of compounds. For this purpose, a library consisting of 384 plant-based compounds, known as an anti-bacterial or anti-viral compound, was selected for this study [9,[34][35][36]. We applied in silico approaches to prioritize these biomolecules for toxicological evaluation and safety concerns [37,38].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Screening of anti-Acinetobacter baumanniiphytochemicals, based on the potential inhibitory effect on OmpA and OmpW functions

2021

View full text Add to dashboard Cite

Therapeutic options including last-line or combined antibiotic therapies for multi-drug-resistant strains of Acinetobacter baumannii are ineffective. The outer membrane protein A (OmpA) and outer membrane protein W (OmpW) are two porins known for their different cellular functions. Identification of natural compounds with the potentials to block these putative porins can attenuate the growth of the bacteria and control the relating diseases. The current work aimed to screen a library of 384 phytochemicals according to their potentials to be used as a drug, and potentials to inhibit the function of OmpA and OmpW in A. baumannii . The phytocompounds were initially screened based on their physico-chemical, absorption, distribution, metabolism, excretion and toxicity (ADMET) drug-like properties. Afterwards, the selected ligands were subjected to standard docking calculations against the predicted three-dimensional structure of OmpA and OmpW in A. baumannii . We identified three phytochemicals (isosakuranetin, aloe-emodin and pinocembrin) possessing appreciable binding affinity towards the selected binding pocket of OmpA and OmpW. Molecular dynamics simulation analysis confirmed the stability of the complexes. Among them, isosakuranetin was suggested as the best phytocompound for further in vitro and in vivo study.

show abstract

Deciphering the scope of in silico screening of novel natural lead molecules against putative molecular targets of multidrug-resistant bacterial pathogens

Niranjan¹,

Setlur²,

Chandrashekar³

et al. 2024

Nanotechnology and in Silico Tools

View full text Add to dashboard Cite

Natural epiestriol-16 act as potential lead molecule against prospective molecular targets of multidrug resistant Acinetobacter baumannii-Insight from in silico modelling and in vitro investigations

Cited by 17 publications

References 62 publications

Phytochemicals: A Promising Weapon in the Arsenal against Antibiotic-Resistant Bacteria

Phytochemicals: A Promising Weapon in the Arsenal against Antibiotic-Resistant Bacteria

Screening of anti-Acinetobacter baumanniiphytochemicals, based on the potential inhibitory effect on OmpA and OmpW functions

Deciphering the scope of in silico screening of novel natural lead molecules against putative molecular targets of multidrug-resistant bacterial pathogens

Contact Info

Product

Resources

About