No abstract

Inflammatory bowel diseases (IBDs) comprising ulcerative colitis, Crohn’s disease and microscopic colitis are characterized by chronic inflammation of the gastrointestinal tract. IBD has spread around the world and is becoming more prevalent at an alarming rate in developing countries whose societies have become more westernized. Cell therapy, intestinal microecology, apheresis therapy, exosome therapy and small molecules are emerging therapeutic options for IBD. Currently, it is thought that low-molecular-mass substances with good oral bio-availability and the ability to permeate the cell membrane to regulate the action of elements of the inflammatory signaling pathway are effective therapeutic options for the treatment of IBD. Several small molecule inhibitors are being developed as a promising alternative for IBD therapy. The use of highly efficient and time-saving techniques, such as computational methods, is still a viable option for the development of these small molecule drugs. The computer-aided ( in silico ) discovery approach is one drug development technique that has mostly proven efficacy. Computational approaches when combined with traditional drug development methodology dramatically boost the likelihood of drug discovery in a sustainable and cost-effective manner. This review focuses on the modern drug discovery approaches for the design of novel IBD drugs with an emphasis on the role of computational methods. Some computational approaches to IBD genomic studies, target identification, and virtual screening for the discovery of new drugs and in the repurposing of existing drugs are discussed.

Coronavirus disease 2019 (COVID-19) is a zoonotic disease caused by a novel virulent virus known as Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Up till now, there is still a continuous increase in cases, morbidity and fatality associated with the disease throughout the world. Azadirachta indica (Neem) is a medicinal plant popularly known for its antimalarial and broad-spectrum antiviral activities. The bioactive compounds of Neem were therefore analyzed in this study for possible inhibitory activity against the SARS-CoV-2 3-Chymotrypsin (3C)-like protease (Main protease), an important therapeutic target of the virus. This was done through a computational approach involving molecular docking, pharmacophore modelling and ADMET studies. Out of 150 Neem compounds subjected to molecular docking against the main protease, rutin had the highest binding affinity followed by tannin amine, quercitrin, hyperoside and kaempferol, before the standard inhibitor K36. The compounds interacted with Glu-166, Asn-142, His- 41, Cys-145 and other crucial amino acids residues of the catalytic cleft of the protease. Most of the selected compounds displayed acceptable drug-likeness, pharmacokinetic and toxicity parameters. These compounds could therefore be developed further for the treatment and management of COVID-19 after experimental studies.

No abstract

No abstract