Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC–MS/LC–MS characterization,molecular docking and molecular dynamics simulation

The COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a massive viral disease outbreak of international concerns. The present study is mainly intended to identify the bioactive phytocompounds from traditional antiviral herb Houttuynia cordata Thunb. as potential inhibitors for three main replication proteins of SARS-CoV-2, namely Main protease (Mpro), Papain-Like protease (PLpro) and ADP ribose phosphatase (ADRP) which control the replication process. A total of 177 phytocompounds were characterized from H. cordata using GC–MS/LC–MS and they were docked against three SARS-CoV-2 proteins (receptors), namely Mpro, PLpro and ADRP using Epic, LigPrep and Glide module of Schrödinger suite 2020-3. During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of???7.274 and???5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788. Molecular Dynamics Simulation (MDS) performed using Desmond module of Schrödinger suite 2020–3 has demonstrated better stability in the ligand–receptor complexes A104-6LU7 and A166-6W02 within 100 ns than the A104-7JRN complex. The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP. Present findings confer opportunities for 6-Hydroxyondansetron and Quercitrin to be developed as new therapeutic drug against COVID-19.

Graphic abstract

     

VLC Enabled Hybrid Wireless Network for B5G/6G Communications

Wireless Personal Communications - In the present scenario, there is a boom in the demand of the users to achieve increased capacity, high data, low latency, and high-performance rates. 5G New...     

Design,Synthesis, and Anti-Proliferative Activity of Some New Quinoxaline-1,3,4-oxadiazole Sulfonamide Hybrids

Russian Journal of General Chemistry - In the current study, some new quinoxaline linked 1,3,4-oxadiazole sulfonamide hybrids have been designed, synthesized and characterized by IR, 1H and 13C...     

Blue Light-Induced Coupling of N-Hydroxy Sulfonamides: An Efficient and Green Approach to Symmetrical Thiosulfonates

Russian Journal of Organic Chemistry - A highly efficient green protocol has been proposed for the synthesis of symmetrical S-aryl arenesulfonothioates by irradiation of N-hydroxy arenesulfonamides...     

A Broadband Dual Circularly Polarized Compact Printed Monopole Antenna

Wireless Personal Communications - Now-a-days the most common pretentious disease is the lung cancer, which has become more prevalent in the world that primarily infects the pulmonary nodules of...     

An Adaptive Transmission Mode Selection Scheme for Cellular Underlaid D2D Communication

In this paper, we propose to use Artificial Bee Colony (ABC) optimization to solve the joint mode selection, channel assignment, and power allocation (JMSCPA) problem to maximize system throughput and spectral efficiency. JMSCPA is a problem where the allocation of channel and power depends on the mode selection. Such problems require two step solution and are called bi-level optimization problems. As bi-level optimization increases the complexity and computational time, we propose a modified version of single-level ABC algorithm aided with the adaptive transmission mode selection algorithm to allocate the cellular, reuse, and dedicated modes to the DUs along with channel and power allocation based on the network traffic load scenarios. A single variable, represented by the users (CUs and DUs) is used to allocate mode selection, and channel allocation to solve the JMSCPA problem, leading to a simpler solution with faster convergence, and significant reduction in the computational complexity which scales linearly with the number of users. Further, the proposed solution avoids premature stagnation of conventional ABC into local minima by incorporating a modification in its update procedure. The efficacy of the ABC-aided approach, as compared to the results reported in the literature, is validated by extensive numerical investigations under different simulation scenarios.

     

Firework inspired load balancing approach for wireless sensor networks

Wireless Networks - In Wireless Sensor Networks (WSNs), where power consumption is a huge concern, the improvement of the network’s lifetime is an area of constant study and innovation. The...     

EC Analysis of Multi-Antenna System over 5G and Beyond Networks and its Application to IRS-Assisted Wireless Systems

Wireless Personal Communications - Recently, the theory of effective rate has attracted much attention, since it can take the delay aspect into account when performing channel capacity analysis. In...     

A Contemporary Survey on IoT Based Smart Cities: Architecture,Applications, and Open Issues

Wireless Personal Communications - Internet of Things (IoT) is one of the emerging technologies, which is widely used across the globe. As the idea of a smart city was founded, IoT has been...     

Persistent Monitoring by Multiple Unmanned Aerial Vehicles Using Bernstein Polynomials

Journal of Optimization Theory and Applications - A framework for monitoring a target modeled as Dubins car using multiple UAVs is proposed. The UAVs are subject to minimum and maximum speed,...