Bioactive Isolates of Morus Species as Antibacterial Agents and their In Silico Profiling

Abstract

Background: The genus Morus is one of the rich sources of phytomedicine and considered as a beneficial natural source for the drugs with potential antimicrobial effect under the traditional system of medicine. Introduction: In the present study, three bioactive compounds were isolated from the leaves of two species of genus Morus and their antibacterial effect against selective pathogens were assessed. Methods: The inhibitory effects of the three molecules isolated were assessed for their minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) against selected pathogens. The in-silico studies provided the toxicity profile and the binding interactions with glucosamine-6-phosphate synthase for all the isolates. Results and Discussion: Results and Discussion: Among the three compounds tested, cathafuran-B showed prominent bacteriostatic and bactericidal effect which is supported by the results of in-silico analysis suggesting cathafuran-B could be a potential glucosamine-6- phosphate synthase inhibitor. Conclusion: The biomolecule isolated from less explored Morus laevigata exhibiting higher antibacterial effect among the compounds tested warranted opening a new prospect in phytomedicinal research in exploring its pharmacological properties and lowering the utilization load present on highly explored Morus alba.

H2O2:HCl Catalyzed Synthesis of 5-(3-Substituted-Thiophene) Pyrimidine Derivatives and Evaluation for Their Pharmacological Effects

“…filter [35]. Rule of five describes the molecular properties necessary to filter candidate drug's pharmacokinetic (PK) and pharmacodynamics (PD) [36][37][38].…”

“…Bioactivity scores were predicted using molinspiration [37] for GPCR ligand, ion channel modulator, kinase inhibitor, nuclear receptor inhibitor, protease inhibitor, enzyme inhibitor. Pharmacokinetic properties like blood-brain barrier penetration, human intestinal absorption, Caco-2 permeability and CYP450 2D6 substrate were predicted by submitting each molecule individually to admetSAR server [41,42].…”

“…The docking of the synthesized compounds to the binding pocket of glucosamine-6-phosphate synthase (GlcN-6-P) and P38 MAP kinase was carried out using Autodock Vina program [43]. The co-crystallized structure of GlcN-6-P (PDB ID: 2VF5) and P38 MAP kinase (PDB ID: 1OUK) were retrieved from protein databank and their substrate binding sites were identified using pdbsum server [42,44,45] the obtained molecules, all the torsions were allowed to rotate during docking [38]. The grid box was set around the residues forming the active pocket [40].…”

Structure-based screening of Natural product libraries in search of potential antiviral drug-leads as first-line treatment to Covid-19 infection

“…Natural products are the major source of oral drugs 'beyond Lipinski's rule of ve' [69][70][71]. The druglikeness assessment, pharmacokinetic (PK), and pharmacodynamics (PD) of NPs were determined based on their molecular properties like molecular weight, cLogP, hydrogen atom donors, hydrogen atom acceptors, and rotatable hydrogen bonds.…”

“…The druglikeness assessment, pharmacokinetic (PK), and pharmacodynamics (PD) of NPs were determined based on their molecular properties like molecular weight, cLogP, hydrogen atom donors, hydrogen atom acceptors, and rotatable hydrogen bonds. These properties are used as ltering parameters to estimate the oral bioavailability, solubility, and permeability of new drug candidates [69,71,72]. The natural products obtained from structural comparison were considered as hits for in-silico PK/PD assessment.…”