2020

Permanent URI for this collection

https://escholar.umt.edu.pk/handle/123456789/10300

Browse

Browsing 2020 by Author "Ayesha Aslam"

Now showing 1 - 1 of 1
  • Thumbnail Image
    Item
    Molecular docking of phytochemicals of alyssum maritimum and alchemilla vulgaris with protein of bacteria, virus and fungus
    (UMT Lahore, 2020) Ayesha Aslam
    Plants have been used for medical and healing purposes since the beginning of civilization. A number of plants and herbs have a number of unique and medically significant properties such as numbing effect, sedative effect, antimicrobial effects etc. Thanks to wide interest and advancements in the medical fields, we now have quick acting drugs and cures. The only drawback we are now facing is a list of side effects and tolerance developments towards these drugs. There is always a need for improvements and will always be a better and safer way to deal with the ever evolving diseases. In this research, we monitored the level of action of antiviral and antimicrobial properties of the selected plants and their binding affinities with a list of selected proteins to see if they have high antimicrobial and antifungal properties or not. We also deal with recognizing the toxic phytochemicals present in these selected plants that are unsafe to use. Two novel plants having antimicrobial activity, Alyssum maritimum and Alchemilla vulgaris were selected. A total of only 7 phytochemicals (4 from Alchemilla vulgaris plant and 3 from Alyssum maritimum) were non-toxic and safe for human use. AdmeSAR and AdmeSWISS were used to see the toxicity and carcinogenicity of these phytochemicals. 9 proteins were selected based on their mode of action and resolution, 1 of Bacillus cereus, 1 of Bacillus anthracis, 3 of Aspergillus niger and 3 of coronavirus. The 7 phytochemicals (2,5 Dihydrobenzoic acid, Esculetin, Gallic acid, Gallic acid TMS, 2-Thiazolecarboxylic acid, methylethylmaleimide, phthalic acid and vanillic acid) and all 9 proteins were docked to find out their scoring function. Gallic acid and vanillic acid showed highest affinity of -7.1 with main protease 5RGQ coronavirus protein. Esculetin showed same affinity with phosphopenmutase 3M8Y Bacillus cereus protein.