Molecular docking analysis of phyto-constituents from Cannabis sativa with pfDHFR

Abstract

Available antimalarial drugs have been associated with numerous side effects, which include skin rashes and myelo-suppression. Therefore, it is of interest to explore compounds from natural source having drug-like properties without side effect. This study focuses on the screening of compounds from Cannabis sativa against malaria Plasmodium falciparum dihydrofolate reductase for antimalarial properties using Glide (Schrodinger maestro 2018-1). The result showed that phytochemicals from Cannabis sativa binds with a higher affinity and lower free energy than the standard ligand with isovitexin and vitexin having a glide score of -11.485 and -10.601 respectively, sophoroside has a glide score of -9.711 which is lower than the cycloguanil (co-crystallized ligand) having a glide score of -6.908. This result gives new perception to the use of Cannabis sativa as antimicrobial agent.

In silico Anti-malaria Activity of Quinolone Compounds against Plasmodium falciparum Dihydrofolate Reductase (pfDHFR)

“…The ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties of the phyto-compounds depicts the efficiency and abilty of the ligand to reach its target protein and rate of excretion from the body [2]. The pharmacokinetics of the ADMET screening obeys the lipinski's rule of five (ROF) which shows the pharmacological properties of the compounds.…”

“…Malarial has remained one of the devastating diseases in the tropic and sub-tropic regions of the world despite the global fight against this life threatening disease [1]. Plasmodium genus is the major cause of the disease and it remains the major causes of mortality [2]. Chemotherapy remains the major chemotherapeutic approach to the treatment of malaria and several antimalarial drugs have been produced such as quinines, quinolones, artemether, antifolates etc.…”

“…The drugs tend to inhibit dihydrofolatereductase or dihydropteroate synthase, these enzymes are important in the de novo synthesis of folate resulting in inhibition of pyrimidines, purines, and some amino acids biosynthesis [5]. Antifolate drugs have been used as effective treatment regime with their efficacy compromised as a result of resistance at the binding site of dihydrofolatereductase [2].…”

Cannabis, One Health, and Veterinary Medicine: Cannabinoids’ Role in Public Health, Food Safety, and Translational Medicine

“…126 Malaria is another zoonosis with great research potential as very few cannabis studies couple public health with veterinary medicine (in 2017 alone, there were 219 million cases and 435,000 deaths, with allocated resources of US$3.1 billion). [127][128][129][130][131]…”

Analysis Docking Of Plasmodium Falciparum Enoyl Acyl Carrier Protein Reductase (Pfenr) With Organic Compunds From Virtual Screening Of Herbal Database

“…Electrostatic interaction is an interaction between atoms caused by polarity. This interaction is a weak and non-covalent interaction so that it is easy to escape, but in large numbers, this interaction can have a large influence on stability [25][26][27][28][29]. Polar residues are charged at the receptor if the interaction with ligand mode 1 is observed, namely, Asp107.…”