Virtual Screening, ADMET Analysis, and Synthesis of 2-(1H-benzotriazol- 1-yl) N- substituted Acetohydrazide that Binds to the Glycoprotein B of Herpes Simplex Virus-I (HSV-I)

Abstract

Background: Herpes simplex Virus type 1 (HSV-1) is a contagious human pathogen causing severe infection. In recent decades, the virus has become dormant and resistant to available treatment creating the need for the development of new therapeutic agents against it. Benzotriazole is a versatile molecule with a wide range of activities like antibacterial, antiprotozoal, antiulcer, anthelmintic, and antiproliferative activity. Methods: A series of 2-(1H- benzotriazole-1-yl) N- substituted acetohydrazide derivatives were synthesized using the method given in the literature. The derivatives were obtained in good yield and characterized by spectral methods of analysis. The antiviral activity against the glycoprotein B of Herpes Simplex Virus-I (HSV-I) was determined using molecular docking (2GUM). Result: All compounds had strong binding affinity over the standard Acyclovir. Compound 5h had the highest binding affinity and the highest inhibitory activity. Conclusion: The Benzotriazole-N- substituted acetohydrazide derivatives has the highest binding affinity and good inhibition of glycoprotein B of Herpes Simplex Virus-I (HSV-I), which makes it a good antiviral agent.

Synthesis and Structure of a Coordination Polymer of Ni(II) with 2-(4-Bromophenoxy)acetohydrazide

“…Crystal Data: C 11 H 17 BrCl 2 N 2 NiO 3 , a = 18.0033(10) Å, b = 10.9202(7) Å, c = 8.6309(4) Å, β = 100.774(5) • , V = 1666.93(16) 3 , monoclinic, space group P2 1 /c, Mr = 434.78, T = 294 K, Z = 4, µ(Mo K α ) = 3.887 mm −1 . In the range up to 2θ = 50 • , 13,167 reflections were measured (2941 unique, R int = 0.1467).…”

“…Drugs in the hydrazide functional group are an important category within antituberculosis, antibacterial, antifungal, and antimicrobial pharmaceuticals [1]. Hydrazides are considered key intermediates and valuable starting materials for synthesizing novel biologically active derivatives [1][2][3]. For example, hydrazide derivatives containing an aromatic fragment exhibit antibacterial and antifungal activities, the extent of which depends on the nature of the substituent attached to the benzene ring [2].…”

“…For example, hydrazide derivatives containing an aromatic fragment exhibit antibacterial and antifungal activities, the extent of which depends on the nature of the substituent attached to the benzene ring [2]. Benzotriazole-N-substituted acetohydrazide derivatives exhibit potent antiviral activity, characterized by their pronounced binding affinity and effective inhibition of glycoprotein B associated with Herpes Simplex Virus-I (HSV-I) [3].…”