3D Atom based QSAR model of DprE1 inhibitors as Anti-tubercular Agents

Abstract

Tuberculosis disease is world’s biggest threat to health with a high mortality rate. There has been a steady surge in the frequency of MDR-TB and XDR-TB. Hence, it is imperative to encourage the research and development of novel drugs to counteract the infection. Decaprenylphosphoryl-ß-D-ribose-2'α-epimerase 1 (DprE1) is a valuable enzyme which is responsible for the stability and virulence of the infection causing bacteria (Mycobacterium tuberculosis) thereby making it a perfect target for drugs anti TB activity. This study represent atom based 3D QSAR model consisting the derivatives of DprE1 inhibitors and provides guidance and insight to develop and identify new novel molecule which have good therapeutic efficiency as Anti TB drugs.

Superior Electrochemical Water Splitting and Energy-Storage Performances of In Situ Fabricated Charge-Separated Metal Organophosphonate Single Crystals

“…20,23,42,47,50,54 More importantly, to get insights into the origin of high catalytic activity of catalyst NIT1 toward OER and HER, we have determined the turn over frequency (TOF) at overpotentials of 342 mV (for OER) and 276 mV (for HER), respectively (see details in the Supporting Information and Figure S20). 34,44,47,54,56 Impressively, the calculated TOF values for both OER and HER reactions are found to be 28.23 and 39.92 s −1 , respectively, and well consistent with their lowest overpotential and Tafel slope values of catalyst NIT1.…”

“…Moreover, the mass activity during the HER experiment is calculated to be 150 A g −1 (η = 274 mV) for the catalyst NIT1, indicating the efficiency of the present catalyst to produce a higher amount of current with a lower amount of catalyst (Figure 5d). 54,56 The superior long-term stability and catalytic durability are significant criteria for an advanced electrocatalyst to assess its potential applicability in sustainable energy conversion systems. Therefore, we have assessed the chronoamperometry stability test of both OER (at pH = 13.8 and 10.0) and HER (at pH = 1.0 and 3.0) experiments for 20 h at a current density of 10 mA cm −2 .…”

“…The resultant mass activity for OER is found to be 100 A g −1 (η = 377 mV) of the catalyst NIT1 (Figure 4e). 54,56 Inspired by the superior OER performance of the present catalyst (NIT1), further we have conducted electrochemical HER performance to confirm the overall electrochemical water-splitting process (Figure 5). In the beginning, to probe the HER activity, the LSV measurements for both the catalyst NIT1 and the commercial benchmark catalyst Pt/C (taken as the reference) were recorded with a scan rate of 10 mV s −1 in the presence of harsh acidic medium (0.5 M H 2 SO 4 ; pH 1.0) (Figure 5a).…”

“…The overall outstanding bifunctional catalytic activities and excellent stability of the present catalyst NIT1 can be further rationalized from the high intrinsic activity of the metal center (Ni) as well as the synergistic effect of M•••O and O•••H bond formation. 23,31,34,[47][48][49][50]54,56 The octahedral coordination of the metal center (nickel atom) could assist to optimize the number of d electrons by the filling of the e g orbital to accomplish better electrocatalytic activities for both OER and HER experiments. 23,31,34,[47][48][49][50]54,56 Besides, the distorted octahedral geometry with longer Ni−O bond distances, obtained from crystallographic information (Table S2, Supporting Information) always favor water adsorption as well as formation of oxo bond (O�O) intermediates by lowering the activation barrier which can directly enhance the overall water-splitting performance.…”

“…23,31,34,[47][48][49][50]54,56 The octahedral coordination of the metal center (nickel atom) could assist to optimize the number of d electrons by the filling of the e g orbital to accomplish better electrocatalytic activities for both OER and HER experiments. 23,31,34,[47][48][49][50]54,56 Besides, the distorted octahedral geometry with longer Ni−O bond distances, obtained from crystallographic information (Table S2, Supporting Information) always favor water adsorption as well as formation of oxo bond (O�O) intermediates by lowering the activation barrier which can directly enhance the overall water-splitting performance. 23,31,34,[47][48][49][50]54,56 Concurrently, the post electrocatalytic XPS analysis affirms that the partial electron transfer from Ni 2+ to Ni 3+ and the in situ formation of the high-valent stable oxo species (NiOOH) on the electrode surface (charge-transfer kinetics) can strongly enhance the catalytic performance of the present catalyst NIT1 (see details in Supporting Information and Figure S21).…”