Abstract
Methicillin resistant Staphylococcus aureus (MRSA), a pathogenic bacterium that causes life threatening outbreaks such as community-onset and nosocomial infections has emerged as 'superbug'. The organism developed resistance to all classes of antibiotics including the best known Vancomycin (VRSA). Hence, there is a need to develop new therapeutic agents. This study mainly evaluates the potential use of botanicals against MRSA infections. Computer aided design is an initial platform to screen novel inhibitors and the data finds applications in drug development. The drug-likeness and efficiency of various herbal compounds were screened by ADMET and docking studies. The virulent factor of most of the MRSA associated infections are Penicillin Binding Protein 2A (PBP2A) and Panton-Valentine Leukocidin (PVL). Hence, native structures of these proteins (PDB: 1VQQ and 1T5R) were used as the drug targets. The docking studies revealed that the active component of Aloe vera, β-sitosterol (3S, 8S, 9S, 10R, 13R, 14S, 17R) -17- [(2R, 5R)-5-ethyl-6-methylheptan-2-yl] -10, 13-dimethyl 2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17- dodecahydro-1H-cyclopenta [a] phenanthren-3-ol) showed best binding energies of -7.40 kcal/mol and -6.34 kcal/mol for PBP2A and PVL toxin, respectively. Similarly, Meliantriol (1S-1-[ (2R, 3R, 5R)-5-hydroxy-3-[(3S, 5R, 9R, 10R, 13S, 14S, 17S)-3-hydroxy 4, 4, 10, 13, 14-pentamethyl-2, 3, 5, 6, 9, 11, 12, 15, 16, 17-decahydro-1H-cyclopenta[a] phenanthren-17-yl] oxolan-2-yl] -2- methylpropane-1, 2 diol), active compound in Azadirachta indica (Neem) showed the binding energies of -6.02 kcal/mol for PBP2A and -8.94 for PVL toxin. Similar studies were conducted with selected herbal compound based on pharmacokinetic properties. All in silico data tested in vitro concluded that herbal extracts of Aloe-vera, Neem, Guava (Psidium guajava), Pomegranate (Punica granatum) and tea (Camellia sinensis) can be used as therapeutics against MRSA infections.
Highlights
Methicillin resistant Staphylococcus aureus (MRSA) is a notorious pathogenic bacterium causing many infections and the disease control has become a serious issue worldwide [1]
Present studies revealed that the mortality rate of MRSA infection is very high and the organism is resistant to Vancomycin (VRSA), the best chemotherapeutic agent available against MRSA
Several natural herbal compounds are screened and their effectiveness against MRSA is compared with known antibiotics
Summary
Methicillin resistant Staphylococcus aureus (MRSA) is a notorious pathogenic bacterium causing many infections and the disease control has become a serious issue worldwide [1]. Meliantriol from Azadirachta indica, β-sitosterol from Alo vera, ursolic acid and lupeol from Ocimum tenuiflorum, brevifolin and ellagic acid from Punica granatum, corilagin from Camellia sinensis, and many more showed better pharmacokinetic and drug-likeness properties (Table 3, see supplementary material) These lead molecules were identified as the best ligands for docking studies. All these herbal extracts were reported to have high medicinal potential against many pathogenic bacteria and we have tested efficiency of the same against MRSA by computer aided approach and in vitro studies. We have studied and compared the efficiency of antibiotics and selected herbal extracts (The active compounds of those extracts found to be effective by docking studies) against pure culture of MRSA. The study would provide all initial inputs to design novel therapeutics against MRSA
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