Balchaturbhadra Churna as a potential medicine for SARS-CoV2 infection in pediatric setting: An in silico study

• Published in: Ayu 2022-10, Vol.43 (4), p.146-158
• Main Authors: Choudhary, Kuldeep R., Thrigulla, Saketh Ram, Gundeti, Manohar S., Mantena, Pratyusha, Koulgi, Shruti, Jani, Vinod, Uppuladinne, V. N. Mallikarjunachari, Sonavane, Uddhavesh, Joshi, Rajendra, Prasad, Goli Penchala, Reddy, R. Govind, Srikanth, Narayanam
• Format: Article
• Language: English
• Subjects: Multisystem inflammatory syndrome in children; Pediatrics; Phytochemicals; RNA polymerase; Severe acute respiratory syndrome coronavirus 2
• ISSN: 0974-8520; 0976-9382
• DOI: 10.4103/ayu.ayu_255_22

AbstractBackground:Balachaturbhadra Churna (BC), Ayurvedic powder dosage form, has four ingredients (Aconitum heterophyllum Wall. Ex Royle, Pistacia integerrima stew. Ex brandis, Piper longum Linn., and Cyperus rotundus linn.), which is commonly prescribed for treating fever, cough, and diarrhea in a pediatric setting.Aim:The present study evaluates the possible antiviral effect of phytochemicals from the ingredients of BC on severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (MPro), Ribose Nucleic Acid (RNA) dependent RNA polymerase (RdRP), and spike-angiotensin-converting enzyme 2 (SA) complex through in silico evaluation.Materials and methods:X-ray crystal structure of MPro and Spike-Ace (SA) complex with Protein Data Bank (PDB) IDs 6LU7 and 6LZG and the SWISS model of RdRP were used as the drug targets. An enhanced docking methodology has been implemented to perform the molecular docking of these phytochemicals against the above-mentioned drug targets of SARS-CoV-2. DOCK6 was used to perform the docking of these phytochemicals. The absorption, distribution, metabolism, excretion, and toxicity (ADMET) and drug likeliness properties for these selected phytochemicals were performed using SWISS ADME.Results:The ensemble docking studies suggest that aconitine, lappaaconitine from Aconitum heterophyllum Wall. Ex Royle, 2’-hydroxyisorientin from Pistacia integerrima stew. Ex brandis, and guineesine, pipercide and piperoic acid from Piper longum Linn. hold the potential to bind favorably with the SARS-CoV-2 drug targets. The drug-likeliness and ADMET properties were calculated for these phytochemicals indicating that all three phytochemicals from Piper longum were observed to have considerate drug-likeliness and ADMET properties. Aconitine has a molecular weight slightly higher than 500 kDA and has more than 10 hydrogen bond acceptors.Conclusion:The in silico study demonstrates that phytochemicals present in BC viz., aconitine, lappaaconitine from Aconitum heterophyllum, 2’-hydroxyisorientin from Pistacia intergerrima and guineesine, pipercide, and piperoic acid from Piper longum hold the potential to bind favourably with the SARS-CoV-2 drug targets. The study also provides evidence for drug likeliness and ADMET properties for these phytochemicals suggesting that BC can be further studied as a potential drug of choice for treating SARS-CoV-2 infection to avert post-infectious disease, characterized by multisystem inflammatory syndrome i