HER2 is a known therapeutic target for about 30% of breast cancer patients where HER2 is over expressed and this is referred to as HER2 positive breast cancer. This subtype is characterized by a clinical behavior know to be especially aggressive. Improved HER2 targeting agents such as trastuzumab, pertuzumb, lapatinib and ado-trastuzumab emtansine are available. Some patients have shown no response to treatment while others show progress to these agents. Therefore, it is of interest to screen HER2+ with phyto-chemical lead compound from Ginkgo biloba using molecular docking techniques. We screened 25 phyto-chemicals from literature with HER2+. Results show that cianidanol have an acceptable binding energy of (-8.2kcal/mol). Thus, we report the binding properties of cianidanol with HER2+.

The life-threatening sides effect of the current EGFR mutant inhibitors (drugs) such as the eruption of rash which can be seen on the face, chest, back and even the trunk, diarrhea, nausea, vomiting, anorexia and stomatitis, necessitates the discovery of new potent and safe compounds as a chemo-therapeutic measure against lung cancer. Approximately about 10% of patients with Non-small cell lung cancer (NSCLC) in the US and about 35% in East Asia have tumor associated EGFR. These mutations occur within EGFR exon 18-21, which encodes a portion of the EGFR kinase domain and enables researchers to identify compounds that only recognizes and binds to the cancer cells. Thus, mutations in EGFR play a role as both biomarkers and rational targets for targeted therapy. In view of this, we out-source for the best-in -class inhibitor for this druggable target via computational tools.The purpose of this study was to analyze the inhibitory potential of luteolin by computational docking studies. For this, three (3) flavone chemical compounds (phytochemicals) retrieved from literatures were screened for their inhibitory effects on the epidermal growth factor receptor (EGFR). Luteolin was the lead compound with a binding energy of -7.7 kcal/mol. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions and the target was validated so as to ensure that the right target and appropriate docking protocol was used for this analysis.

Acne vulgaris is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of Acne vulgaris, but the individual who has it also regularly has psychological repercussions. Natural oils are being utilized more and more to treat skin conditions since they have fewer negative effects and are expected to provide benefits. Using network pharmacology, this study aims to ascertain if neem oil has any anti-acne benefits and, if so, to speculate on probable mechanisms of action for such effects. The neem leaves (Azadirachta indica) were collected, verified, authenticated, and assigned a voucher number. After steam distillation was used to extract the neem oil, the phytochemical components of the oil were examined using gas chromatography–mass spectrometry (GC-MS). The components of the oil were computationally examined for drug-likeness using Lipinski’s criteria. The Pharm Mapper service was used to anticipate the targets. Prior to pathway and protein–protein interaction investigations, molecular docking was performed to predict binding affinity. Neem oil was discovered to be a potential target for STAT1, CSK, CRABP2, and SYK genes in the treatment of Acne vulgaris. In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)-N-methylacetamide), ID_600826 (N-benzyl-2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 (N-(3-methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide) have strong affinities for these drug targets and may thus be used as therapeutic agents in the treatment of acne.

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