akhilesh Kumar maurya
@bio.iitb.ac.in
Post Doctoral Fellow
IIT Bomabay
EDUCATION
Ph.D. in Drug design and development
RESEARCH, TEACHING, or OTHER INTERESTS
Drug Discovery, Medicine, Biochemistry, Genetics and Molecular Biology, Cancer Research
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Shristi Modanwal, Akhilesh Kumar Maurya, Viswajit Mulpuru, and Nidhi Mishra
Springer Science and Business Media LLC
Akhilesh Kumar Maurya, Shagun Varshney, Sonal Upadhyay, Akshi Gupta, Ebenezer Jeyakumar, Rubina Lawrence, and Nidhi Mishra
Informa UK Limited
Akhilesh Kumar Maurya, Shagun Varshney, Vinod Verma, Hifzur R. Siddique, and Nidhi Mishra
Springer Science and Business Media LLC
AbstractDue to their economic and eco-friendly attributes, there has recently been a growing interest in phytochemicals as catalysts for synthesizing nanoparticles (NPs). The present study describes the synthesis of nanoparticles (NPs) via green chemistry by utilizing Ficus racemosa (F. racemosa) leaf extract without using any harsh chemical reagents. Silver (Ag) NPs were synthesized through conventional and microwave-irradiation routes, while the NPs of Copper oxide (CuO) were synthesized through traditional synthetic routes. The average crystallite size was around 26 and 38 nm for Ag and CuO NPs, respectively, with highly crystalline properties. The peak of around 450 nm for Ag and 551 nm for CuO, respectively, provided evidence of their formation. The NPs synthesized via the conventional route had spherical morphology with sizes between 40–80 nm and 95–250 nm for Ag and CuO NPs, respectively. With a size range of 80–300 nm, Ag NPs synthesized via microwave irradiation had triangular, polygonal, and almost spherical shapes. Ag NPs synthesized via microwave irradiation had triangular, polygonal, and nearly spherical morphology with a size range of 80–300 nm. The cytotoxicity of NPs was assessed on the human lung cancer cell line (A549). With an IC50 value of 75 µg/mL, the studies revealed that both NPs displayed comparable activities. The catalytic dye degradation activity of Ag NPs was investigated using Bromophenol blue (BB), Methylene blue (MB), and Methyl orange (MO). Therefore, using green synthesis, the current pathway facilitates the environmentally favorable synthesis of NPs for anti-cancer and dye degradation applications.
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, and Suaib Luqman
Informa UK Limited
Breast cancer is the second-leading cause of cancer-related death in women and the most often diagnosed malignancy. As the majority of chemotherapeutic medications are associated with recurrence, drug resistance, and side effects, scientists are shifting to beneficial agents for prevention and treatment, such as natural molecules. Myricetin 3-rhamnoside, a natural flavonol glycoside is known for diverse pharmacological activities but fewer reports describe the antiproliferative ability. The study aims to investigate the antiproliferative efficacy and target [hyaluronidase (HYAL) and ornithine decarboxylase (ODC), two poor breast cancer prognostic markers] modulatory potential of myricetin 3-rhamnoside on breast cancer cell lines using cytotoxicity assays and in silico docking, molecular dynamics analysis, cell-free and cell-based test methods. Myricetin 3-rhamnoside significantly retard the growth of MDA-MB-231 cells in SRB (IC50 88.64 ± 7.14 µM) and MTT (56.26 ± 8.50 µM) assay. It suppressed the transition of cells to the S-phase by inducing arrest in the G0/G1 phase with a fold change of 1.10. It shows robust binding interaction with ODC (-7.90 kcal/mol) and HYAL (-9.46 kcal/mol) and inhibits ODC (15.22 ± 2.61 µM) and HYAL (11.92 ± 2.89 µM) activity, but in a cell-based assay, the prominent response was observed against HYAL (21.46 ± 4.03 µM). Besides, it shows a 1.38 fold-down regulation of HYAL and forms a stable complex with HYAL. The binding pocket for myricetin 3-rhamnoside and the simulation pocket during the simulation are identical, indicating that myricetin 3-rhamnoside is actively blocking hyaluronidase. The computational prediction suggests it is a safe molecule. These observations imply that myricetin 3-rhamnoside could be used as a pharmacophore to design and synthesize a novel and safe agent for managing hormone-independent breast cancer.Communicated by Ramaswamy H. Sarma.
Shagun Varshney, Akhilesh Kumar Maurya, Akash Kanaujia, and Nidhi Mishra
Informa UK Limited
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, and Suaib Luqman
Elsevier BV
Tahmeena Khan, Saima Zehra, Umama Fatima, Nidhi Mishra, Rubina Lawrence, Akhilesh Maurya, Shraddha Singh, Ebenezer Jeyakumar, and Saman Raza
Springer Science and Business Media LLC
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, and Suaib Luqman
Elsevier BV
Akhilesh Kumar Maurya and Nidhi Mishra
BENTHAM SCIENCE PUBLISHERS
Coronavirus disease 19 (COVID-19) is a pandemic situation caused by the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), and dedicated medical research finding to cure the disease are rapidly evolving globally. SARS-Co- -2 is a highly mutating virus having various strains, till the reporting of this study, COVID-19 has 5 variants, i.e., Alfa, beta, gamma, delta, and omicron. A potential way for drug development is drug repurposing has got a lot of attention. Drug repurposing is the easiest and safest way to find out the drugs to cure COVID-19. Various new drugs have been discovered and are under clinical trial for the treatment of disease. Combinatorial treatments of COVID-19 patients give a very positive response in the treatment of SARS-CoV-2. The various vaccine already has been developed to produce antibodies against COVID-19. However, a large number of research studies have been done on COVID-19. This study is dedicated to research on COVID-19 therapy by the repurposing of existing drugs and methods used for the drug repurposing.<br>
Shilpi Singh, Akhilesh Kumar Maurya, Abha Meena, Nidhi Mishra, and Suaib Luqman
Elsevier BV
Shristi Modanwal, Akhilesh Kumar Maurya, Saurav Kumar Mishra, and Nidhi Mishra
Informa UK Limited
Abstract In developed countries and developing countries, obesity/overweight is considered a major problem, in fact, it is now recognized as a major metabolic disorder. Additionally, obesity is connected with other metabolic diseases, including cardiovascular disorders, type 2 diabetes, some types of cancer, etc. Therefore, the development of novel drugs/medications for obesity is essential. The best target for treating obesity is Pancreatic Lipase (PL), it breaks 50-70% triglycerides into monoglycerol and free fatty acids.The major aim of this in silico study is to generate a QSAR model by using Multiple Linear Regression (MLR) and to inhibit pancreatic lipase by polyphenol derivatives mainly flavonoids, plant secondary metabolites shows good inhibitory activity against PL, maybe with less unpleasant side effects.In this in silico study, a potent inhibitor was found through calculating drug likness, QSAR (Quantitative structure-activity relationship) and molecular docking. The docking was performed in Maestro 12.0 and the ADME (absorption, distribution, metabolism, and excretion) properties (drug-likeness) of compounds/ligands were predicted by the Qikprop module of Maestro 12.0. The QSAR model was developed to show the relationship between the chemical/structural properties and the compound's biological activity. We have found the best interaction between pancreatic lipase and flavonoids. The best docked compound is Epigallocatechin 3,5,-di-O-gallate with docking score −10.935 kcal/mol .All compounds also show drug-likeness activity.The developed model has satisfied all internal and external validation criteria and has square correlation coefficient (r2) 0.8649, which shows its predictive ability and has good acceptability, predictive ability, and statistical robustness. Communicated by Ramaswamy H. Sarma
Akhilesh Kumar Maurya and Nidhi Mishra
Springer Science and Business Media LLC
Iqbal Azad, Tahmeena Khan, Akhilesh Kumar Maurya, Mohd. Irfan Azad, Nidhi Mishra, and Amer M. Alanazi
Wiley
AbstractThe novel coronavirus Severe Acute Respiratory Syndrome Coronavirus‐2 (SARS‐CoV‐2) or COVID‐19 has caused a worldwide pandemic. The fatal virus has affected the health of human beings as well as the socio‐economic situation all over the world. To date, no concrete medicinal solution has been proposed to combat the viral infection, calling for an urgent, strategic, and cost‐effective drug development approach that may be achievable by applying targeted computational and virtual screening protocols. Immunity is the body's natural defense against disease‐causing pathogens, which can be boosted by consuming plant‐based or natural food products. Active constituents derived from natural sources also scavenge the free radicals and have anti‐inflammatory activities. Herbs and spices have been used for various medicinal purposes. In this study, 2,96 365 natural and synthetic derivatives (ligands) belonging to 102 classes of compounds were obtained from PubChem and assessed on Lipinski's parameters for their potential bioavailability. Out of all the derivatives, 3254 obeyed Lipinski's rule and were virtually screened. The 115 top derivatives were docked against SARS‐CoV‐2, SARS‐CoV, MERS‐CoV, and HCoV‐HKV1 main proteases (Mpros) as receptors using AutoDock Vina, AutoDock, and iGEMDOCK 2.1. The lowest binding energy was exhibited by ligands 2 and 6 against all the four Mpros. The molecular dynamic simulation was also performed with ligand 6 using the GROMACS package. Good bioactivity scores, absorption, distribution, metabolism, excretion, and toxicity profile and drug‐like pharmacokinetic parameters were also obtained. Hydroxychloroquine was used as the control drug.
Akhilesh Kumar Maurya and Nidhi Mishra
Informa UK Limited
Abstract Coronavirus Disease (COVID-19) is recently declared pandemic (WHO) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The virus was named Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), (Coronavirus Disease 2019). Currently, there is no specific drug for the therapy of COVID-19. So, there is a need to develop or find out the new drug from the existing to cure the COVID-19. Identification of a potent inhibitor of Methyltransferase, Endoribonuclease, Phosphatase and Main Protease enzymes of SARS CoV-2 by coumarin derivatives using insilico approach. The in silico studies were performed on maestro 12.0 software (Schrodinger LLC 2019, USA). Two thousand seven hundred fifty-five biologically active coumarin derivative was docked with above receptor proteins of SARS CoV-2. The molecular dynamic simulation of the top one ligand of respected proteins was performed. Top five ligands of each protein were taken for study. Coumarin derivatives actively interact with taken receptors and showed good docking results for Methyltransferase, Endoribonuclease, Phosphatase and Main Protease and top five compounds of each have docking score from –9.00 to –7.97, –8.42 to –6.80, –8.63 to –7.48 and –7.30 to –6.01 kcal/mol, respectively. The docked compounds were showed RMSD and binding stability of simulated ligands are show the potency of ligands against the SARS CoV-2. Our study provides information on drugs that may be a potent inhibitor of COVID-19 infection. Drug repurposing of the available drugs would be great help in the treatment of COVID-19 infection. The combination therapy of the finding may improve inhibitory activity. Communicated by Ramaswamy H. Sarma Highlights Coronavirus Disease (COVID-19) is recently declared pandemic (WHO) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). In silico virtual screening, docking, ADME, MM-GBSA and MD simulation analysis of coumarin derivatives against Methyltransferase (MTase), Endoribonuclease(endoU), ADP ribose Phosphatase and Main Protease enzyme of SARS CoV-2. All the analysis was performed on Maestro 12.0 Schrodinger software against respective receptors. Top five compounds of coumarin derivatives s docked at the active site of Methyltransferase (MTase), Endoribonuclease(endoU), ADP ribose Phosphatase and protease and top five compounds of each have docking score from –9.00 to –7.97, –8.42 to –6.80, –8.63 to –7.48 and –7.30 to –6.01 kcal/mol, respectively, of SARS CoV-2. These compounds were used to analysis of binding free energy by using the Prime MM-GBSA module. All the compounds showed drug-likeness properties. MD simulation of Proteins and ligands showed binding stability and good RMSD, radius of gyration of protein, coulomb-SR and LJ-SR energy.
Akhilesh Kumar Maurya, Viswajit Mulpuru, and Nidhi Mishra
American Chemical Society (ACS)
Diabetes mellitus (DM) is a chronic metabolic disease, the third killer of mankind. The finding of potent drugs against diabetes remains challenging. In the present study, coumarin derivatives with known biological activity against diabetic protein have been used to predict functional groups’ positions on coumarin derivatives. α-Glucosidase is a brush border membrane-bound lysosomal enzyme from the hydrolase enzyme family. It plays an important role in the metabolism of glycoproteins. Inhibitors of lysosomal α-glucosidase can reduce postprandial hyperglycemia. Due to this, lysosomal α-glucosidase is a good therapeutic target for drugs. A total of 116 coumarin derivatives with IC50 values against lysosomal α-glucosidase were selected for a CADD (computer-aided drug design) approach to identify more potent drugs. Pharmacophore modeling and atom-based 3-QSAR of 116 active compounds against lysosomal α-glucosidase were performed and identified positions and types of groups to increase activity. We performed molecular docking of 116 coumarin derivatives against the lysosomal α-glucosidase enzyme, and three compounds (isorutarine, 10_, and 36) resulted in a docking score of −7.64, −7.12, and −6.86 kcal/mol. The molecular dynamics simulation of the above three molecules and protein complex performed for 100 ns supported the interaction stability of isorutarine, 10_, and 36 with the lysosomal binding site α-glucosidase.
Santosh K. Maurya, Akhilesh Kumar Maurya, Nidhi Mishra, and Hifzur R. Siddique
Informa UK Limited
Abstract Recently, a pathogen has been identified as a novel coronavirus (SARS-CoV-2) and found to trigger novel pneumonia (COVID-19) in human beings and some other mammals. The uncontrolled release of cytokines is seen from the primary stages of symptoms to last acute respiratory distress syndrome (ARDS). Thus, it is necessary to find out safe and effective drugs against this deadly coronavirus as soon as possible. Here, we downloaded the three-dimensional model of NSP10/NSP16 methyltransferase (PDB-ID: 6w6l) and main protease (PDB-ID: 6lu7) of COVID-19. Using these molecular models, we performed virtual screening with our anti-viral, inti-infectious, and anti-protease compounds, which are attractive therapeutics to prevent infection of the COVID-19. We found that top screened compound binds with protein molecules with good dock score with the help of hydrophobic interactions and hydrogen bonding. We observed that protease complexed with Cyclocytidine hydrochloride (anti-viral and anti-cancer), Trifluridine (anti-viral), Adonitol, and Meropenem (anti-bacterial), and Penciclovir (anti-viral) bound with a good docking score ranging from −6.8 to −5.1 (Kcal/mol). Further, NSP10/NSP16 methyltransferase complexed with Telbivudine, Oxytetracycline dihydrate (anti-viral), Methylgallate (anti-malarial), 2-deoxyglucose and Daphnetin (anti-cancer) from the docking score of −7.0 to −5.7 (Kcal/mol). In conclusion, the selected compounds may be used as a novel therapeutic agent to combat this deadly pandemic disease, SARS-CoV-2 infection, but needs further experimental research. Highlights NSP10/NSP16 methyltransferase and main protease complex of SARS CoV-2 bind with selected drugs. NSP10/NSP16 methyltransferase and protease interacted with drugs by hydrophobic interactions. Compounds show good DG binging free energy with protein complexes. Ligands were found to follow the Lipinski rule of five.
Akhilesh Kumar Maurya, Anamika Mishra, and Nidhi Mishra
Elsevier
Viswajit Mulpuru, Akhilesh Kumar Maurya, and Nidhi Mishra
IEEE
Recently, Nanoparticle drug delivery has been in focus to study the effect of encapsulated drug molecule delivery. The ability of the drug molecules to access the target location effectively depends on properties of the nanoparticle to which the drug is loaded and the rate of blood flow and vascular supply. A computational fluid dynamics (CFD) analysis is utilized in this study to understand the fluid flow mechanism of nanoparticles in blood for drug delivery. The effect of the vasculature on the nanoparticle flow was investigated. CFD technique may offer insight into the effect of dilated blood vessels in tumour cells for drug delivery. This knowledge can be used to improve drug targeting. This study focuses on how the size of the blood vessels and the velocity of the blood within the vessels affect the delivery of the drugs. The results can be used for nanoparticle-based drug targeting studies.
Akhilesh Kumar Maurya and Nidhi Mishra
IEEE
Mycobacterium tuberculosis is a bacterial disease that infects and causes tuberculosis (TB) in humans. Millions of people are infected by M. tuberculosis worldwide; so, it is important to have potential drugs against tuberculosis (TB). Mycobacteria have been reported to be multidrug-resistant (MDR-TB) and extensively drug-resistant (XDR-TB) to the available drugs. Enoyl ACP reductase, Ornithine acetyltransferase and Protein kinase B from Mycobacterium tuberculosis are the key enzymes in the survival of M. tuberculosis. So, these enzymes are a potential target. The analysis was performed using an in silico approach to find out docking scores, energy descriptors, ADME/T properties of coumarin derivatives with these targets. Derivatives of coumarins are showing drug likeliness. The molecules are showing binding energy of -9.39 to -8.98 (kcal/mol), -8.266 to -7.419 (kcal/mol) and -9.726 to -8.698 (kcal/mol) with Enoyl ACP reductase, Ornithine acetyltransferase, and Protein kinase B respectively. The docked scores have been compared with standard drug isoniazid and pyrazinamide. The coumarin derivatives have been shown to be potent anti-tubercular agent to MDR-TB.