A comparative analysis of phyto-components on EGFR binding, viability, and migration in HPV positive ME180 and HPV negative C33A cervical cancer cells.

A need for effective implementation of cervical cancer (CC) even in developed countries insist the urge for developing an effective drug molecule to treat CC. Previously, we showed an inverse correlation between survival of CC patients and epidermal growth factor (EGF) receptor (EGFR) levels. Newer tyrosine kinase inhibitors to treat CC are being constantly pursued.

Pharmacophore based virtual screening for identification of effective inhibitors to combat HPV 16 E6 driven cervical cancer.

Targeting HPV16 E6 has emerged as an effective drug target for the treatment/management of cervical cancer. We utilized pharmacophore-based virtual screening, molecular docking, absorption, distribution, metabolism and excretion (ADME) prediction, and molecular dynamics simulation approach for identifying potential inhibitors of HPV16 E6. Initially, we generated a ligand-based pharmacophore model based on the features of four known HPV16 E6 inhibitors (CA24, CA25, CA26, and CA27) via the PHASE module implanted in the Schrödinger suite.

Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M.

COVID-19 is a viral pandemic caused by SARS-CoV-2. Due to its highly contagious nature, millions of people are getting affected worldwide knocking down the delicate global socio-economic equilibrium. According to the World Health Organization, COVID-19 has affected over 186 million people with a mortality of around 4 million as of July 09, 2021.

Employing bioactive compounds derived from (L.) to evaluate potential inhibitor for SARS-CoV-2 main protease and ACE2 protein.

Angiotensin converting enzyme 2 (ACE2) and main protease (M) are significant target proteins, mainly involved in the attachment of viral genome to host cells and aid in replication of severe acute respiratory syndrome-coronaviruses or SARS-CoV genome. In the present study, we identified 11 potent bioactive compounds from ethanolic leaf extract of (L.) by using GC-MS analysis.

Structure-based virtual screening, pharmacokinetic prediction, molecular dynamics studies for the identification of novel EGFR inhibitors in breast cancer.

Breast cancer is one of the most prevalent malignancy cancer types especially affecting women globally. EGFR is a proto onco gene as well as the first identified tyrosine kinase receptor. It plays a dynamic role in many biological tasks such as apoptosis, cell cycle progression, differentiation, development and transcription.