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Lung cancer has long been the top cause of cancer-related fatalities in both men and women globally. It occurs due to genetic damage to the DNA of airway cells, which is commonly brought on by cigarette smoking or breathing chemicals that are harmful. Damaged lung cells acquire the capacity to proliferate uncontrollably, leading to the development of a tumour. The tumours damage lung function when they spread across the lung. This research work involves development of potential drug for lung cancer from the phytochemicals of Cuscuta reflexa. The phytochemicals were screened for ADMET properties and docked against the cyclin-G associated kinase, in which the compound scoparone exhibits lowest binding energy affinity of -6.09 kcal/mol followed by 3,5-di-tert-Butyl-4-hydroxyanisole of -6.03 kcal/mol. This indicates that these compounds from the Indian herbs have potential anti-cancer activity and can be a cure for lung cancer. [ABSTRACT FROM AUTHOR]

The increase in number of lung cancer demands for the safer drug with high potential, solubility, permeability and efficacy. In this study the bioactive compounds of Colletotrichum gloeosporioides were screened for drug likeness property. The compound 7,9-di-tert-butyl-1-oxaspiro (4,5) deca-6,9-diene-2,8-dione showed potential result while docked against the lung cancer protein using Autodock 4.2.6. The bioactive compounds of Colletotrichum gloeosporioides were screened for drug likeness property using the Lipinski's rule of five and ADMET prediction. The structurally-based docking analysis was done between organic compounds of plants against virulent proteins that are mainly responsible for causing disease. The interaction of rigid structure docked compounds was visualised using Discovery studios software and lowest binding affinity ligand is tested for firmness and stability with protein using NAMD dynamics software. [ABSTRACT FROM AUTHOR]

The bioactive compounds derived from the plant Verbascum thapsus against the protein CagA, released by H. pylori were studied. Verbascum thapsus known as the great mullein or common mullein is a herb that is found all over Europe, Asia and also located in eastern parts of India. It is known to have many medicinal properties. Cytotoxin Associated Protein (CagA) is one of the most carried gene released by Helicobacter pylori throughout the world which is responsible for causing gastric cancer. The target protein was taken from Protein Data Bank (PDB) and was studied. The biologically active compounds were filtered against the Lipinski rule of five and ADMET properties. The docking studies were done using Autodoc 4.2.3 and Discovery studio 3.1 was used for visualisation. The compounds Methylcatalpol, Ajugol, Quercetin show the highest binding energy with -1.15, -2.69 and -3.36 kcal/mol, respectively. The Van der Walls interaction, hydrogen bond interaction and total number of amino acids were analysed. This research focused on the molecular docking study of drug compounds against the bacterial protein CagA to discover a novel therapeutic product. [ABSTRACT FROM AUTHOR]

In recent times, in silico studies or computational methods have been developed and widely applied rapidly in the field of drug discovery. Latest approaches including molecular docking, Absorption, digestion, metabolism, excretion, and toxicity (ADMET) studies, and LIGPLOT studies help to study and determine the interaction between targeted protein and drug ligand, pharmacokinetic properties, and schematic representation of protein-ligand interaction, respectively. Hepatitis B is one of the world's life-threatening diseases for years. Unfortunately, there is no cure for this dreadful disease yet. But there are some treatments to slow down its ability to damage the liver. This current study involves in silico molecular docking studies using Autodock4. Various drugs and phytochemicals from herbs have been used. Piperine showed an optimum binding affinity, with the highest negative energy of -6.55 kcal/mol. Lipinski's rule of five was followed in ADMET studies. Then the schematic representation of the interaction of the targeted protein and drug molecule is achieved by the software called Ligplot plus. In the future, there has to be a significant effort made to conduct research to discover an effective drug for hepatitis B. [ABSTRACT FROM AUTHOR]