02213nas a2200325   4500000000100000008004100001260003700042653001200079653002900091653001900120653003900139653002200178653002600200653002200226653002500248100001100273700001100284700001400295700001000309700001500319700001300334700001300347700001500360700001200375700001200387245012100399300000900520520134400529022001401873       2023                            d  c04/2023bTaylor & Francis Online10aleprosy10aDihydropteroate Synthase10aDrug Discovery10adrug resistance determining region10aMolecular Docking10aMultiple Drug Therapy10anatural compounds10ap-amino benzoic acid1 aKhan M1 aKhan S1 aBushara N1 aAli R1 aTabassum Z1 aIshrat R1 aMarouf H1 aSherwani S1 aMirza S1 aHaque S00aInhibitory effect of natural compounds on Dihydropteroate synthase of Mycobacterium leprae: Molecular dynamic study.  a1-163 a<p>Leprosy is a chronic infectious disease caused by a bacillus, Mycobacterium leprae. According to official data from 139 countries in the 6 WHO Regions, there were 127558 new leprosy cases worldwide in 2020. Leprosy mainly affects the skin, the peripheral nerves, mucosa of the upper respiratory tract, and the eyes. If this disease is left untreated, can harm the skin, nerves, limbs, eyes, and skin permanently. The disease is curable with multidrug therapy. Over a period of time Mycobacterium leprae has become resistant to these drugs. Therefore, new therapeutic molecules are warranted. This study was aimed to carry out the in-silico analysis to determine the inhibitory effect of natural compounds on Dihydropteroate synthase (DHPS) of The DHPS is a key enzyme in the folate biosynthesis pathway in and acts as a competitive inhibitor of PABA. The 3D structure of DHPS protein was modeled using homology modeling and was validated. Molecular docking and simulation along with other in-silico methods were employed to determine the inhibitory effect of ligand molecules towards DHPS target protein. Results revealed ZINC03830554 molecule as a potential inhibitor of DHPS. Binding experiments and bioassays utilizing this strong inhibitor molecule against purified DHPS protein are necessary to validate these early findings.</p>
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