Current Computer - Aided Drug Design - Volume 18, Issue 6, 2022

The coronavirus disease (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has become a serious global healthcare crisis, so there is an emergence of identifying efficacious therapeutic options. In a setting where there is an unavailability of definitive medication along with the constant eruption of vaccine-related controversies, the drugrepositioning approach seems to be an i Read More

Background: Quinoxaline and Tetrahydropyridine derivatives showed various biological properties. The combination of these two scaffolds may contribute to good biological activity and may give novel and efficacious bioactive candidates. Objective: The present study aimed to identify bioactive agents with quinoxaline bearing tetrahydropyridine derivatives possessing anticancer, antioxidant, and anti-tubercular agents. Read More

Background: Network pharmacology based identification of phytochemicals in the form of cocktails against off-targets can play a significant role in the inhibition of SARS_CoV2 viral entry and its propagation. This study includes network pharmacology, virtual screening, docking and molecular dynamics to investigate the distinct antiviral mechanisms of effective phytochemicals against SARS_CoV2. Methods: SARS_CoV2 human- Read More

Background: The mechanisms that cause a patient's blood pressure to rise are diverse. Controlling blood pressure with monotherapy acting through a single pathway may be unachievable. Combining clinically used drug with herbal remedy can have two to five times greater antihypertensive response than monotherapy. Methods: This study examined the effects of aqueous extracts of large cardamom and ra Read More

Aim: The aim of the study was to develop a method for use in computer-aided drug design. Background: Predicting the structure of enzyme-ligand binding mode is essential for understanding the properties, functions, and mechanisms of the bio-complex, but is rather difficult due to the enormous sampling space involved. Objective: The objective was to conduct accurate prediction of enzyme-ligand binding mode confor Read More

Background: There is still little research on the anti-aging effect of Pogostemon cablin Benth (PCB) on human skin. In this paper, the mechanism of the anti-aging effect of PCB on human skin was studied by using network pharmacology and molecular docking methods. Objective: To analyze the pharmacological mechanism of PCB in the treatment of skin aging to provide a reference for new drug development and clinical applica Read More