Abstract: Targeted small molecule therapeutics are enabling the scientific community fight against SARS-CoV-2. In this article, some 1,2-diphenyl-1H-benzimidazole derivatives were designed for their COVID-19 inhibitory activity by docking. Ligands (1a-f) to SARS-CoV-2 (PDB ID: 5R82) are docked To identify the hypothetical binding motif of the title compounds using VLifeMDS software by in-silico (molecular docking studies). These findings showed that the binding energy in all active compounds ranged from -29.12 to -79.53 kcal/mol. If compared to the standard -86.52 kcal/mol). Compound code 1b and 1d were found to be potent with a docking score of -79.53 and -64.72 respectively.
Abstract: The present study depicts synthesis of a series of some novel 1,3,4-oxadiazole. The compounds were evaluated for their anti-inflammatory activity. 1,3,4-oxadiazole derivatives are very well-known biologically active N-containing heterocycles and represent a versatile lead molecule for designing potential bioactive agents. The widespread use of 1,3,4-oxadiazoles as a scaffold in medicinal chemistry establishes this moiety as a member of the privileged structures class. This pharmacological activity evaluation revealed that, among all the compounds screened, compound code 3a was found to have promising anti-inflammatory activity.
Abstract: Drugs that target cellular microtubules can be divided into two groups, microtubule stabilizers and microtubule destabilizers, on the basis of their effects on tubulin polymerization and cellular microtubules. In previous research triazole derivatives with help of docking study and pharmacological activity was found to be tubulin inhibitor in present student study we tried to explore its ADME prediction.The ADME properties including blood brain barrier, GI absorption, aqueous solubility and skin permeability were evaluated for these molecules. A various in-silico methods share the aim of ADME prediction from molecular structure. SwissADME is tool focus on specific property and it is most relevant computational methodsprovides pharmacokinetics properties of small molecules. ADME screening was carried out to know efficacy of molecules before proceeding to in-vivo or in-vitro assays.
Abstract: Absorption, distribution, metabolism, and excretion (ADME) analysis is becoming more common earlier in the drug development process, at a time when the number of potential compounds is increasing but access to physical samples is limited. ADMET studies have also been performed using the SwissADME web tool to verify the pharmacological similarity of designed compounds. In-silico study was used to design drug candidates against the urease enzyme that was found to cause many pathological disorders in humans and in animals. Studies on a designed library have previously been carried out with 2,5-substituted aryl-7-phenyl-1,3,4-oxadiazolo-[3,2-a]-1,3,5-triazine Derivatives. Hence, the present investigation studies will provide a new vision for the discovery of potent agents against H. pylori and urease associated diseases.
Abstract: Tubulin dynamics have a distinct role in cell division. Some of the drugs affect the microtubulin dynamics and thus cause either polymerization or depolymerization and thereby alter cellular replication. So at the mechanistic level, tubulin is one of the most attractive and challenging approaches for designing new anticancer compounds. In previous research triazole derivatives with help of docking study and pharmacological activity was found to be tubulin inhibitor in present student study we tried to explore its ADME prediction. The ADME properties including blood brain barrier, GI absorption, aqueous solubility and skin permeability were evaluated for these molecules. A various in-silico methods share the aim of ADME prediction from molecular structure. SwissADME is tool focus on specific property and it is most relevant computational methods provides pharmacokinetics properties of small molecules. ADME screening was carried out to know efficacy of molecules before proceeding to in-vivo or in-vitro assays.
Abstract: 2-phenyl-3-(substituted benzo[d] thiazol-2-ylamino)-quinazoline-4(3H)-one is an attractive target for medicinal compounds due to its unique chemical properties and biological activity. Quinazoline nucleus is a versatile pharmacophore with antimicrobial, antitubercular, anticancer, CNS depressant, antioxidant, antiviral, and antidiabetic properties, among others. In previous research 2-phenyl-3-(substituted benzo[d] thiazol-2-ylamino)-quinazoline-4(3H)-one derivatives with help of docking study and pharmacological activity was found to be antitubercular activity. In present student study we tried to explore its ADME prediction. SwissADME is tool focus on specific property and it is most relevant computational methods provides pharmacokinetics properties of small molecules. A various in-silico methods share the aim of ADME prediction from molecular structure. The ADME properties including blood brain barrier, GI absorption, aqueous solubility and skin permeability were evaluated for these molecules. ADME screening was carried out to know efficacy of molecules before proceeding to in-vivo or in-vitro assays.
Keywords: ADME analysis, SwissADME,Antitubercular agents, Blood brain barrier, GI absorption.
