Virtual Screening and Quantitative Structure–Activity Relationship of Moringa oleifera with Melanoma Antigen A (MAGE-A) Genes against the Therapeutics of Non-Small Cell Lung Cancers (NSCLCs)

Abstract

In the last decade, there have been significant advancements in the treatment of non-small cell lung cancer, including remarkable gains in detection, diagnosis, and therapy. The emergence of molecular targeted therapies, immunotherapeutic inhibitors, and antiangiogenesis medicines has largely fueled improvements in combination therapy and systemic treatments, all of which have dramatically ameliorated patient outcomes. The Moringa oleifera bioactive compounds have been effective in the suppression of cancers, making them the therapeutic agents of choice for the current investigation to treat MAGE-A presented in NSCLC. The ligand entrants were screened for their pharmacological properties, and 2,2-diphenyl-1,3-benzodioxole was stipulated as the lead candidate. 2,2-Diphenyl-1,3-benzodioxole exhibited better pharmacological properties and superior binding with branched-chain amino acids, making it an ideal candidate to address MAGE-A. The study concluded that addressing MAGE-A to impede their activity and antigenicity can be exploited as immunotarget(s).

Naringin from Coffee Inhibits Foodborne Aspergillus fumigatus via the NDK Pathway: Evidence from an In Silico Study

“…The docking glide score and MD simulation, including RMSD and RMSF findings, indicated these interactions to be in a range from moderate to strong [ 42 ]. The molecular dynamic simulations of the Naringin-6XP7 complex revealed a stable protein–ligand complex throughout the entire duration of the simulation [ 29 , 43 ]. It also helped when studying the stability of the amino acid contacts in both the protein and Naringin through the simulated period.…”

“…Additionally, information is still being gathered to back up the claim that treating illnesses by intervening at the drug target could be successful. A number of naturally available sources (plants and microbes) have been thus investigated via computational techniques for their various bioactive nature, including antibacterial, antiviral, antifungal and anti-cancer properties [ 28 , 29 , 30 , 31 , 32 , 33 ]. Many such identified phytocompounds, with further validation, could potentially be developed into novel drugs.…”

Preliminary Evaluation of Lablab purpureus Phytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches

“…Researchers can gain a better understanding of the molecular interactions and binding affinities between the target protein and plant compounds by utilizing CADD. In light of the recent coronavirus pandemic, several phytocompounds have also been evaluated for their anti-SARS-CoV-2 activity by in silico approaches. − Many researchers have explained the biological results of various experiments including anticancer and antiviral effects by molecular docking studies, which aid in a better understanding of the mechanism involved. ,− Natural compounds have also been found to effectively bind to the surface glycoprotein of the herpesvirus via virtual screening. Researchers have also identified potential drug targets in bovine herpesvirus 4 using computational techniques …”